##############################################################################
#                                                                            #
# This CIF contains the data for a data article accepted for                 #
# publication in IUCrData. It conforms to the requirements of                #
# Notes for Authors for IUCrData, and has been                               #
# peer reviewed under the auspices of IUCrData.                              #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the data    # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_global
_audit_creation_method     'APEX3 v2017.3-0'
_journal_date_recd_electronic     2018-08-30
_journal_date_accepted     2018-09-11
_journal_name_full     'IUCrData'
_journal_year     2018
_journal_volume     3
_journal_issue      9
_journal_page_first     0
_journal_page_last     0
_journal_paper_category     HO
_journal_paper_doi     10.1107/S2414314618012804
_journal_coeditor_code     PK4019
_publ_contact_author_name     'Sanae Lahmidi'
_publ_contact_author_address
;
Laboratoire de Chimie Organique Hétérocyclique
Centre de Recherche Des Sciences des Médicaments
Pôle de Compétence Pharmacochimie
Av Ibn Battouta, BP 1014
Faculté des Sciences
Université Mohammed V
Rabat
MOROCCO
;
_publ_contact_author_email     lahmidi_sanae@yahoo.fr
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;
Ethyl 2-(5-methyl-1,2,4-triazolo[1,5-a]pyrimidin-7-yl)pent-4-enoate
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Lahmidi, Sanae' .
;
Laboratoire de Chimie Organique Hétérocyclique
Centre de Recherche Des Sciences des Médicaments
Pôle de Compétence Pharmacochimie
Av. Ibn Battouta, BP 1014
Faculté des Sciences
Université Mohammed V
Rabat
MOROCCO
;
    'El Hafi, Mohamed' .
;
Laboratoire de Chimie Organique Hétérocyclique
Centre de Recherche Des Sciences des Médicaments
Pôle de Compétence Pharmacochimie
Av. Ibn Battouta, BP 1014
Faculté des Sciences
Université Mohammed V
Rabat
MOROCCO
;
    'Moussaif, Ahmed' .
;
National Center of Energy Sciences and Nuclear Techniques, Rabat,
Morocco
;
    'Benchidmi, Mohammed' .
;
Laboratoire de Chimie Organique Hétérocyclique
Centre de Recherche Des Sciences des Médicaments
Pôle de Compétence Pharmacochimie
Av. Ibn Battouta, BP 1014
Faculté des Sciences
Université Mohammed V
Rabat
MOROCCO
;
    'Essassi, El Mokhtar' .
;
Laboratoire de Chimie Organique Hétérocyclique
Centre de Recherche Des Sciences des Médicaments
Pôle de Compétence Pharmacochimie
Av. Ibn Battouta, BP 1014
Faculté des Sciences
Université Mohammed V
Rabat
MOROCCO
;
    'Mague, Joel T.' .
;
Department of Chemistry
Tulane University
New Orleans, LA 70118
USA
;
_publ_section_synopsis
;
The fused triazolopyrimidine ring system of the title molecule is planar with
the pent-4-enoate substituent nearly orthogonal to it. In the crystal,
inversion-related C---H...O hydrogen bonds form dimers which are linked into
chains extending along the a-axis direction by inversion-related
C---H...π(ring) interactions.
;
data_I
_audit_creation_method     'SHELXL-2018/1'
_database_code_depnum_ccdc_archive     'CCDC 1866951'
_chemical_name_systematic
;
Ethyl 2-(5-methyl-1,2,4-triazolo[1,5-a]pyrimidin-7-yl)pent-4-enoate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C13 H16 N4 O2'
_chemical_formula_sum     'C13 H16 N4 O2'
_chemical_formula_iupac     'C13 H16 N4 O2'
_chemical_formula_weight     260.30
_chemical_melting_point     ?
_space_group_crystal_system     monoclinic
_space_group_name_H-M_alt     'P 21/n'
_space_group_name_Hall     '-P 2yn'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, -y-1/2, z-1/2'
_cell_length_a     9.069(5)
_cell_length_b     13.319(7)
_cell_length_c     11.851(7)
_cell_angle_alpha     90
_cell_angle_beta     112.161(7)
_cell_angle_gamma     90
_cell_volume     1325.8(13)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     9961
_cell_measurement_theta_min     2.403
_cell_measurement_theta_max     28.958
_cell_measurement_temperature     120(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.280
_exptl_crystal_size_mid     0.259
_exptl_crystal_size_min     0.229
_exptl_crystal_density_diffrn     1.304
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     552
_exptl_absorpt_coefficient_mu     0.091
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_absorpt_correction_T_min     0.97
_exptl_absorpt_correction_T_max     0.98
_exptl_special_details
;
The diffraction data were obtained from 3 sets of 400 frames,
each of width 0.5 deg. in omega, colllected at phi = 0.00,
90.00 and 180.00 deg. and 2 sets of 800 frames, each of
width 0.45 deg in phi, collected at omega = -30.00 and 210.00
deg. The scan time was 20 sec/frame.
;
_diffrn_ambient_temperature     120(2)
_diffrn_source     'fine-focus sealed tube'
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART APEX CCD'
_diffrn_measurement_method     'ω and φ scans'
_diffrn_detector_area_resol_mean     8.3333
_diffrn_reflns_number     24464
_diffrn_reflns_av_R_equivalents     0.0395
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_theta_min     2.404
_diffrn_reflns_theta_max     29.054
_diffrn_reflns_theta_full     28.750
_diffrn_measured_fraction_theta_max     0.981
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -17
_diffrn_reflns_limit_k_max     18
_diffrn_reflns_limit_l_min     -15
_diffrn_reflns_limit_l_max     16
_refine_special_details
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger. The methyl group based on
C1 is rotationally disordered over two sites in approximately equal
amounts. The pertinent H-atoms were included as riding contributions with
an AFIX 127 instruction.
;
_reflns_number_total     3472
_reflns_number_gt     2810
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0470
_refine_ls_R_factor_gt     0.0386
_refine_ls_wR_factor_gt     0.1109
_refine_ls_wR_factor_ref     0.1152
_refine_ls_goodness_of_fit_ref     1.134
_refine_ls_restrained_S_all     1.134
_refine_ls_number_reflns     3472
_refine_ls_number_parameters     225
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0711P)²+0.0365P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.014
_refine_ls_shift/su_mean     0.001
_refine_diff_density_max     0.414
_refine_diff_density_min     -0.180
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     .
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    O O1 0.56233(10) 0.23682(6) 0.58967(7) 0.0344(2) Uani d 1 . .
    O O2 0.64639(8) 0.31664(5) 0.77039(6) 0.02493(18) Uani d 1 . .
    N N1 0.32526(10) 0.55771(6) 0.86016(8) 0.02209(19) Uani d 1 . .
    N N2 0.41823(10) 0.63445(6) 0.71457(8) 0.0239(2) Uani d 1 . .
    N N3 0.43853(9) 0.48972(6) 0.61662(7) 0.02074(19) Uani d 1 . .
    N N4 0.38663(9) 0.46935(5) 0.70826(7) 0.01672(18) Uani d 1 . .
    C C1 0.23525(14) 0.46863(8) 0.99890(11) 0.0300(2) Uani d 1 . .
    H H1A 0.272897 0.529471 1.047853 0.045 Uiso calc 0.5 . .
    H H1B 0.277616 0.409356 1.049848 0.045 Uiso calc 0.5 . .
    H H1C 0.118632 0.466814 0.966951 0.045 Uiso calc 0.5 . .
    H H1D 0.173199 0.407623 0.995248 0.045 Uiso calc 0.5 . .
    H H1E 0.168480 0.527738 0.993253 0.045 Uiso calc 0.5 . .
    H H1F 0.327464 0.470281 1.076151 0.045 Uiso calc 0.5 . .
    C C2 0.29106(11) 0.46900(7) 0.89531(9) 0.0209(2) Uani d 1 . .
    C C3 0.30429(11) 0.37708(7) 0.83846(9) 0.0196(2) Uani d 1 . .
    H H3 0.2757(14) 0.3120(9) 0.8652(11) 0.027(3) Uiso d 1 . .
    C C4 0.35412(11) 0.37704(6) 0.74367(8) 0.0176(2) Uani d 1 . .
    C C5 0.45486(12) 0.58899(7) 0.62636(9) 0.0231(2) Uani d 1 . .
    H H5 0.4937(15) 0.6272(8) 0.5704(11) 0.025(3) Uiso d 1 . .
    C C6 0.37471(11) 0.55701(7) 0.76663(9) 0.0188(2) Uani d 1 . .
    C C7 0.37022(12) 0.28654(7) 0.67375(9) 0.0199(2) Uani d 1 . .
    H H7 0.3497(13) 0.2254(9) 0.7171(11) 0.023(3) Uiso d 1 . .
    C C8 0.24441(12) 0.28407(8) 0.54242(9) 0.0230(2) Uani d 1 . .
    H H8A 0.2732(14) 0.3346(9) 0.4912(11) 0.025(3) Uiso d 1 . .
    H H8B 0.2499(14) 0.2163(9) 0.5127(11) 0.027(3) Uiso d 1 . .
    C C9 0.08070(12) 0.30597(8) 0.53659(10) 0.0258(2) Uani d 1 . .
    H H9 0.0388(16) 0.2663(10) 0.5872(12) 0.032(3) Uiso d 1 . .
    C C10 -0.01043(15) 0.37689(9) 0.46752(11) 0.0348(3) Uani d 1 . .
    H H10A 0.0325(18) 0.4190(11) 0.4135(14) 0.046(4) Uiso d 1 . .
    H H10B -0.1163(18) 0.3876(10) 0.4648(14) 0.046(4) Uiso d 1 . .
    C C11 0.53584(12) 0.27690(7) 0.67105(9) 0.0227(2) Uani d 1 . .
    C C12 0.80941(13) 0.31869(10) 0.77462(11) 0.0321(3) Uani d 1 . .
    H H12A 0.8249(16) 0.2611(10) 0.7309(13) 0.035(3) Uiso d 1 . .
    H H12B 0.8722(16) 0.3147(9) 0.8617(13) 0.033(3) Uiso d 1 . .
    C C13 0.84073(14) 0.41573(11) 0.72326(12) 0.0384(3) Uani d 1 . .
    H H13A 0.8213(18) 0.4730(11) 0.7691(15) 0.048(4) Uiso d 1 . .
    H H13B 0.9544(19) 0.4119(11) 0.7269(14) 0.048(4) Uiso d 1 . .
    H H13C 0.7697(18) 0.4231(11) 0.6367(14) 0.047(4) Uiso d 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    O1 C11 . 1.2032(13) ?
    O2 C11 . 1.3345(13) ?
    O2 C12 . 1.4605(15) ?
    N1 C2 . 1.3279(14) ?
    N1 C6 . 1.3434(14) ?
    N2 C6 . 1.3357(13) ?
    N2 C5 . 1.3535(14) ?
    N3 C5 . 1.3306(15) ?
    N3 N4 . 1.3638(12) ?
    N4 C4 . 1.3667(13) ?
    N4 C6 . 1.3820(13) ?
    C1 C2 . 1.4940(16) ?
    C1 H1A . 0.9800 ?
    C1 H1B . 0.9800 ?
    C1 H1C . 0.9800 ?
    C1 H1D . 0.9800 ?
    C1 H1E . 0.9800 ?
    C1 H1F . 0.9800 ?
    C2 C3 . 1.4241(14) ?
    C3 C4 . 1.3599(14) ?
    C3 H3 . 0.990(12) ?
    C4 C7 . 1.5008(14) ?
    C5 H5 . 1.000(12) ?
    C7 C11 . 1.5198(16) ?
    C7 C8 . 1.5445(15) ?
    C7 H7 . 1.017(12) ?
    C8 C9 . 1.4889(16) ?
    C8 H8A . 1.005(12) ?
    C8 H8B . 0.977(12) ?
    C9 C10 . 1.3172(17) ?
    C9 H9 . 0.978(14) ?
    C10 H10A . 1.032(15) ?
    C10 H10B . 0.959(15) ?
    C12 C13 . 1.501(2) ?
    C12 H12A . 0.965(14) ?
    C12 H12B . 0.974(14) ?
    C13 H13A . 0.990(16) ?
    C13 H13B . 1.017(16) ?
    C13 H13C . 0.989(15) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C11 O2 C12 . . 116.85(9) ?
    C2 N1 C6 . . 116.29(8) ?
    C6 N2 C5 . . 102.29(9) ?
    C5 N3 N4 . . 100.91(8) ?
    N3 N4 C4 . . 127.07(8) ?
    N3 N4 C6 . . 110.26(8) ?
    C4 N4 C6 . . 122.65(9) ?
    C2 C1 H1A . . 109.5 ?
    C2 C1 H1B . . 109.5 ?
    H1A C1 H1B . . 109.5 ?
    C2 C1 H1C . . 109.5 ?
    H1A C1 H1C . . 109.5 ?
    H1B C1 H1C . . 109.5 ?
    C2 C1 H1D . . 109.5 ?
    H1A C1 H1D . . 141.1 ?
    H1B C1 H1D . . 56.3 ?
    H1C C1 H1D . . 56.3 ?
    C2 C1 H1E . . 109.5 ?
    H1A C1 H1E . . 56.3 ?
    H1B C1 H1E . . 141.1 ?
    H1C C1 H1E . . 56.3 ?
    H1D C1 H1E . . 109.5 ?
    C2 C1 H1F . . 109.5 ?
    H1A C1 H1F . . 56.3 ?
    H1B C1 H1F . . 56.3 ?
    H1C C1 H1F . . 141.1 ?
    H1D C1 H1F . . 109.5 ?
    H1E C1 H1F . . 109.5 ?
    N1 C2 C3 . . 123.03(10) ?
    N1 C2 C1 . . 116.90(9) ?
    C3 C2 C1 . . 120.07(9) ?
    C4 C3 C2 . . 120.31(9) ?
    C4 C3 H3 . . 118.2(7) ?
    C2 C3 H3 . . 121.5(7) ?
    C3 C4 N4 . . 115.52(8) ?
    C3 C4 C7 . . 126.04(9) ?
    N4 C4 C7 . . 118.41(9) ?
    N3 C5 N2 . . 117.37(9) ?
    N3 C5 H5 . . 120.3(7) ?
    N2 C5 H5 . . 122.4(7) ?
    N2 C6 N1 . . 128.65(9) ?
    N2 C6 N4 . . 109.18(9) ?
    N1 C6 N4 . . 122.17(9) ?
    C4 C7 C11 . . 112.47(8) ?
    C4 C7 C8 . . 112.63(8) ?
    C11 C7 C8 . . 109.71(9) ?
    C4 C7 H7 . . 106.9(7) ?
    C11 C7 H7 . . 108.3(6) ?
    C8 C7 H7 . . 106.6(7) ?
    C9 C8 C7 . . 112.78(9) ?
    C9 C8 H8A . . 108.8(7) ?
    C7 C8 H8A . . 109.5(7) ?
    C9 C8 H8B . . 110.5(7) ?
    C7 C8 H8B . . 105.3(7) ?
    H8A C8 H8B . . 110.0(10) ?
    C10 C9 C8 . . 123.39(11) ?
    C10 C9 H9 . . 118.1(8) ?
    C8 C9 H9 . . 118.5(8) ?
    C9 C10 H10A . . 118.7(8) ?
    C9 C10 H10B . . 120.9(9) ?
    H10A C10 H10B . . 120.4(12) ?
    O1 C11 O2 . . 124.92(10) ?
    O1 C11 C7 . . 123.51(9) ?
    O2 C11 C7 . . 111.56(8) ?
    O2 C12 C13 . . 110.25(9) ?
    O2 C12 H12A . . 108.5(8) ?
    C13 C12 H12A . . 112.2(8) ?
    O2 C12 H12B . . 102.4(8) ?
    C13 C12 H12B . . 110.6(8) ?
    H12A C12 H12B . . 112.3(11) ?
    C12 C13 H13A . . 110.0(9) ?
    C12 C13 H13B . . 106.5(8) ?
    H13A C13 H13B . . 113.7(12) ?
    C12 C13 H13C . . 110.9(9) ?
    H13A C13 H13C . . 108.1(12) ?
    H13B C13 H13C . . 107.6(12) ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C5 N3 N4 C4 . . . . -177.92(9) ?
    C5 N3 N4 C6 . . . . 0.17(10) ?
    C6 N1 C2 C3 . . . . -0.25(14) ?
    C6 N1 C2 C1 . . . . -179.75(9) ?
    N1 C2 C3 C4 . . . . 0.13(15) ?
    C1 C2 C3 C4 . . . . 179.61(9) ?
    C2 C3 C4 N4 . . . . -0.91(14) ?
    C2 C3 C4 C7 . . . . -178.61(8) ?
    N3 N4 C4 C3 . . . . 179.76(8) ?
    C6 N4 C4 C3 . . . . 1.90(13) ?
    N3 N4 C4 C7 . . . . -2.35(13) ?
    C6 N4 C4 C7 . . . . 179.78(8) ?
    N4 N3 C5 N2 . . . . -0.23(11) ?
    C6 N2 C5 N3 . . . . 0.19(12) ?
    C5 N2 C6 N1 . . . . -179.76(10) ?
    C5 N2 C6 N4 . . . . -0.07(10) ?
    C2 N1 C6 N2 . . . . -179.11(9) ?
    C2 N1 C6 N4 . . . . 1.22(14) ?
    N3 N4 C6 N2 . . . . -0.07(10) ?
    C4 N4 C6 N2 . . . . 178.12(8) ?
    N3 N4 C6 N1 . . . . 179.66(8) ?
    C4 N4 C6 N1 . . . . -2.16(14) ?
    C3 C4 C7 C11 . . . . -125.28(10) ?
    N4 C4 C7 C11 . . . . 57.08(11) ?
    C3 C4 C7 C8 . . . . 110.12(12) ?
    N4 C4 C7 C8 . . . . -67.52(12) ?
    C4 C7 C8 C9 . . . . -46.69(12) ?
    C11 C7 C8 C9 . . . . -172.79(8) ?
    C7 C8 C9 C10 . . . . 125.75(11) ?
    C12 O2 C11 O1 . . . . 5.43(15) ?
    C12 O2 C11 C7 . . . . -175.66(8) ?
    C4 C7 C11 O1 . . . . -151.70(10) ?
    C8 C7 C11 O1 . . . . -25.51(13) ?
    C4 C7 C11 O2 . . . . 29.37(11) ?
    C8 C7 C11 O2 . . . . 155.55(8) ?
    C11 O2 C12 C13 . . . . 91.48(12) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    C5 H5 O1 3_666 1.000(12) 2.532(12) 3.4147(19) 147.1(9) yes
    C10 H10B Cg1 3_566 0.962(17) 2.747(18) 3.657(3) 143.9(13) yes
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_T_min     0.975
_shelx_estimated_absorpt_T_max     0.979
