##############################################################################
#                                                                            #
# 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     2018-10-12
_journal_date_accepted     2018-11-17
_journal_name_full     'IUCrData'
_journal_year     2018
_journal_volume     3
_journal_issue     11
_journal_page_first     0
_journal_page_last     0
_journal_paper_category     HO
_journal_paper_doi     10.1107/S2414314618016334
_journal_coeditor_code     LH4040
_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     asb.sanae@gmail.com
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;
1-(3-Hydroxypropyl)-3-phenylquinoxalin-2(1H)-one
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Abad, Nadeem' .
;
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
;
    'Ramli, Youssef' .
;
Laboratory of Medicinal Chemistry, Faculty of Medicine and Pharmacy,
Mohammed V University Rabat,
Morocco
;
    '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
;
    '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 quinoxaline portion is slightly folded across the N...N axis. In the
crystal, O---H...O and C---H...O hydrogen bonds, together with
C---H...π(ring) interactions form ribbons extending along the c-axis
direction. The ribbons are connected into a `stairstep' motif rising along
the a-axis direction by additional C---H...π(ring) interactions
;
data_I
_audit_creation_method     'SHELXL-2018/1'
_chemical_name_systematic
;
1-(3-Hydroxypropyl)-3-phenylquinoxalin-2(1H)-one
;
_chemical_name_common     ?
_chemical_formula_moiety     'C17 H16 N2 O2'
_chemical_formula_sum     'C17 H16 N2 O2'
_chemical_formula_iupac     'C17 H16 N2 O2'
_chemical_formula_weight     280.32
_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     8.1914(14)
_cell_length_b     9.5151(16)
_cell_length_c     17.781(3)
_cell_angle_alpha     90
_cell_angle_beta     94.880(2)
_cell_angle_gamma     90
_cell_volume     1380.9(4)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     9996
_cell_measurement_theta_min     2.2991
_cell_measurement_theta_max     29.5330
_cell_measurement_temperature     120(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.364
_exptl_crystal_size_mid     0.299
_exptl_crystal_size_min     0.235
_exptl_crystal_density_diffrn     1.348
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     592
_exptl_absorpt_coefficient_mu     0.090
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_absorpt_correction_T_min     0.90
_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° in ω, colllected at φ = 0.00,
90.00 and 180.00° and 2 sets of 800 frames, each of
width 0.45° in φ, collected at ω = --30.00 and 210.00°.
The scan time was 10 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     'φ and ω scans'
_diffrn_detector_area_resol_mean     8.3333
_diffrn_reflns_number     26403
_diffrn_reflns_av_R_equivalents     0.0325
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_theta_min     2.299
_diffrn_reflns_theta_max     29.651
_diffrn_reflns_theta_full     29.000
_diffrn_measured_fraction_theta_max     0.987
_diffrn_measured_fraction_theta_full     0.998
_diffrn_reflns_limit_h_min     -11
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_k_max     13
_diffrn_reflns_limit_l_min     -24
_diffrn_reflns_limit_l_max     24
_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.
;
_reflns_number_total     3863
_reflns_number_gt     3134
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0537
_refine_ls_R_factor_gt     0.0455
_refine_ls_wR_factor_gt     0.1296
_refine_ls_wR_factor_ref     0.1352
_refine_ls_goodness_of_fit_ref     1.099
_refine_ls_restrained_S_all     1.099
_refine_ls_number_reflns     3863
_refine_ls_number_parameters     254
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     refall
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                      'w=1/[σ²(Fo²)+(0.0966P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.480
_refine_diff_density_min     -0.250
_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
;
SHELXL2018/1 (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 0.27209(9) 0.74659(7) 0.56746(4) 0.02520(19) Uani d 1 . .
    O O2 0.22106(10) 0.33666(7) 0.78036(4) 0.0312(2) Uani d 1 . .
    H H2A 0.2164(19) 0.3088(16) 0.8314(8) 0.048(4) Uiso d 1 . .
    N N1 0.20531(9) 0.51397(8) 0.56730(4) 0.01714(18) Uani d 1 . .
    N N2 0.23410(10) 0.50846(8) 0.41202(4) 0.01962(19) Uani d 1 . .
    C C1 0.19860(11) 0.38735(9) 0.45045(5) 0.0185(2) Uani d 1 . .
    C C2 0.17979(12) 0.26102(9) 0.40970(6) 0.0222(2) Uani d 1 . .
    H H2 0.1884(17) 0.2662(13) 0.3542(8) 0.032(3) Uiso d 1 . .
    C C3 0.15117(12) 0.13665(10) 0.44606(6) 0.0229(2) Uani d 1 . .
    H H3 0.1392(14) 0.0507(13) 0.4187(6) 0.024(3) Uiso d 1 . .
    C C4 0.13883(12) 0.13696(10) 0.52385(6) 0.0220(2) Uani d 1 . .
    H H4 0.1204(15) 0.0500(13) 0.5494(7) 0.032(3) Uiso d 1 . .
    C C5 0.15550(11) 0.25972(9) 0.56534(5) 0.0203(2) Uani d 1 . .
    H H5 0.1496(15) 0.2574(11) 0.6206(8) 0.027(3) Uiso d 1 . .
    C C6 0.18532(10) 0.38650(9) 0.52882(5) 0.01701(19) Uani d 1 . .
    C C7 0.24818(11) 0.63536(9) 0.53240(5) 0.01806(19) Uani d 1 . .
    C C8 0.25998(11) 0.62434(9) 0.44965(5) 0.01757(19) Uani d 1 . .
    C C9 0.30450(11) 0.75076(9) 0.40701(5) 0.0181(2) Uani d 1 . .
    C C10 0.43131(12) 0.83965(10) 0.43404(5) 0.0200(2) Uani d 1 . .
    H H10 0.4888(16) 0.8204(13) 0.4851(7) 0.029(3) Uiso d 1 . .
    C C11 0.47873(12) 0.95075(10) 0.39000(6) 0.0232(2) Uani d 1 . .
    H H11 0.5651(15) 1.0131(11) 0.4081(6) 0.022(3) Uiso d 1 . .
    C C12 0.39868(12) 0.97456(10) 0.31921(5) 0.0238(2) Uani d 1 . .
    H H12 0.4319(17) 1.0523(15) 0.2884(8) 0.047(4) Uiso d 1 . .
    C C13 0.27064(12) 0.88795(10) 0.29237(5) 0.0231(2) Uani d 1 . .
    H H13 0.2131(16) 0.9078(14) 0.2422(8) 0.036(3) Uiso d 1 . .
    C C14 0.22437(12) 0.77595(10) 0.33558(5) 0.0214(2) Uani d 1 . .
    H H14 0.1360(15) 0.7173(12) 0.3173(7) 0.023(3) Uiso d 1 . .
    C C15 0.18946(11) 0.51763(10) 0.64903(5) 0.0191(2) Uani d 1 . .
    H H15A 0.1498(14) 0.6104(12) 0.6607(6) 0.024(3) Uiso d 1 . .
    H H15B 0.1017(13) 0.4501(11) 0.6590(6) 0.017(3) Uiso d 1 . .
    C C16 0.35032(12) 0.47987(12) 0.69358(5) 0.0256(2) Uani d 1 . .
    H H16A 0.4287(15) 0.5601(13) 0.6897(7) 0.031(3) Uiso d 1 . .
    H H16B 0.4001(16) 0.3962(14) 0.6743(7) 0.032(3) Uiso d 1 . .
    C C17 0.32545(15) 0.45535(12) 0.77586(6) 0.0302(2) Uani d 1 . .
    H H17A 0.2795(15) 0.5397(13) 0.8020(7) 0.033(3) Uiso d 1 . .
    H H17B 0.4311(18) 0.4404(14) 0.8036(8) 0.042(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 C7 . 1.2354(11) ?
    O2 C17 . 1.4229(14) ?
    O2 H2A . 0.949(15) ?
    N1 C7 . 1.3710(11) ?
    N1 C6 . 1.3954(11) ?
    N1 C15 . 1.4704(11) ?
    N2 C8 . 1.2977(11) ?
    N2 C1 . 1.3832(11) ?
    C1 C2 . 1.4051(12) ?
    C1 C6 . 1.4071(12) ?
    C2 C3 . 1.3781(13) ?
    C2 H2 . 0.996(13) ?
    C3 C4 . 1.3954(14) ?
    C3 H3 . 0.953(12) ?
    C4 C5 . 1.3822(13) ?
    C4 H4 . 0.962(13) ?
    C5 C6 . 1.4012(12) ?
    C5 H5 . 0.988(13) ?
    C7 C8 . 1.4865(12) ?
    C8 C9 . 1.4838(12) ?
    C9 C10 . 1.3930(13) ?
    C9 C14 . 1.3998(13) ?
    C10 C11 . 1.3904(12) ?
    C10 H10 . 1.003(12) ?
    C11 C12 . 1.3876(14) ?
    C11 H11 . 0.958(12) ?
    C12 C13 . 1.3862(14) ?
    C12 H12 . 0.973(15) ?
    C13 C14 . 1.3854(13) ?
    C13 H13 . 0.991(14) ?
    C14 H14 . 0.950(12) ?
    C15 C16 . 1.5216(14) ?
    C15 H15A . 0.969(11) ?
    C15 H15B . 0.991(10) ?
    C16 C17 . 1.5123(14) ?
    C16 H16A . 1.003(13) ?
    C16 H16B . 0.970(13) ?
    C17 H17A . 1.016(12) ?
    C17 H17B . 0.969(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
    C17 O2 H2A . . 110.4(9) ?
    C7 N1 C6 . . 122.30(7) ?
    C7 N1 C15 . . 118.36(7) ?
    C6 N1 C15 . . 119.25(7) ?
    C8 N2 C1 . . 119.03(8) ?
    N2 C1 C2 . . 118.46(8) ?
    N2 C1 C6 . . 122.09(8) ?
    C2 C1 C6 . . 119.43(8) ?
    C3 C2 C1 . . 120.55(9) ?
    C3 C2 H2 . . 122.4(7) ?
    C1 C2 H2 . . 117.0(7) ?
    C2 C3 C4 . . 119.52(9) ?
    C2 C3 H3 . . 120.8(7) ?
    C4 C3 H3 . . 119.7(7) ?
    C5 C4 C3 . . 121.25(9) ?
    C5 C4 H4 . . 119.1(7) ?
    C3 C4 H4 . . 119.6(7) ?
    C4 C5 C6 . . 119.56(9) ?
    C4 C5 H5 . . 120.1(6) ?
    C6 C5 H5 . . 120.4(6) ?
    N1 C6 C5 . . 122.61(8) ?
    N1 C6 C1 . . 117.70(7) ?
    C5 C6 C1 . . 119.68(8) ?
    O1 C7 N1 . . 121.94(8) ?
    O1 C7 C8 . . 122.62(8) ?
    N1 C7 C8 . . 115.43(7) ?
    N2 C8 C9 . . 117.51(8) ?
    N2 C8 C7 . . 123.28(8) ?
    C9 C8 C7 . . 119.21(7) ?
    C10 C9 C14 . . 119.17(8) ?
    C10 C9 C8 . . 121.63(8) ?
    C14 C9 C8 . . 119.06(8) ?
    C11 C10 C9 . . 120.21(9) ?
    C11 C10 H10 . . 121.1(7) ?
    C9 C10 H10 . . 118.7(7) ?
    C12 C11 C10 . . 120.13(9) ?
    C12 C11 H11 . . 118.8(7) ?
    C10 C11 H11 . . 121.0(7) ?
    C13 C12 C11 . . 120.04(9) ?
    C13 C12 H12 . . 119.8(8) ?
    C11 C12 H12 . . 120.2(8) ?
    C14 C13 C12 . . 120.06(9) ?
    C14 C13 H13 . . 120.9(8) ?
    C12 C13 H13 . . 119.0(8) ?
    C13 C14 C9 . . 120.38(9) ?
    C13 C14 H14 . . 120.0(7) ?
    C9 C14 H14 . . 119.6(7) ?
    N1 C15 C16 . . 111.32(8) ?
    N1 C15 H15A . . 107.0(7) ?
    C16 C15 H15A . . 113.3(7) ?
    N1 C15 H15B . . 106.7(6) ?
    C16 C15 H15B . . 111.3(6) ?
    H15A C15 H15B . . 106.9(9) ?
    C17 C16 C15 . . 110.98(8) ?
    C17 C16 H16A . . 108.8(7) ?
    C15 C16 H16A . . 108.4(7) ?
    C17 C16 H16B . . 108.1(7) ?
    C15 C16 H16B . . 112.4(8) ?
    H16A C16 H16B . . 108.1(10) ?
    O2 C17 C16 . . 107.93(9) ?
    O2 C17 H17A . . 110.7(7) ?
    C16 C17 H17A . . 114.0(7) ?
    O2 C17 H17B . . 111.7(8) ?
    C16 C17 H17B . . 109.1(8) ?
    H17A C17 H17B . . 103.5(11) ?
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
    C8 N2 C1 C2 . . . . -176.53(9) ?
    C8 N2 C1 C6 . . . . 1.73(13) ?
    N2 C1 C2 C3 . . . . 177.28(9) ?
    C6 C1 C2 C3 . . . . -1.03(14) ?
    C1 C2 C3 C4 . . . . 0.79(15) ?
    C2 C3 C4 C5 . . . . -0.28(15) ?
    C3 C4 C5 C6 . . . . 0.01(15) ?
    C7 N1 C6 C5 . . . . 174.33(8) ?
    C15 N1 C6 C5 . . . . -2.04(13) ?
    C7 N1 C6 C1 . . . . -4.68(13) ?
    C15 N1 C6 C1 . . . . 178.95(7) ?
    C4 C5 C6 N1 . . . . -179.24(8) ?
    C4 C5 C6 C1 . . . . -0.25(13) ?
    N2 C1 C6 N1 . . . . 1.55(13) ?
    C2 C1 C6 N1 . . . . 179.79(8) ?
    N2 C1 C6 C5 . . . . -177.49(9) ?
    C2 C1 C6 C5 . . . . 0.75(13) ?
    C6 N1 C7 O1 . . . . -177.04(8) ?
    C15 N1 C7 O1 . . . . -0.64(13) ?
    C6 N1 C7 C8 . . . . 4.31(12) ?
    C15 N1 C7 C8 . . . . -179.30(8) ?
    C1 N2 C8 C9 . . . . 177.52(8) ?
    C1 N2 C8 C7 . . . . -2.06(14) ?
    O1 C7 C8 N2 . . . . -179.52(9) ?
    N1 C7 C8 N2 . . . . -0.87(13) ?
    O1 C7 C8 C9 . . . . 0.91(13) ?
    N1 C7 C8 C9 . . . . 179.56(8) ?
    N2 C8 C9 C10 . . . . -135.20(9) ?
    C7 C8 C9 C10 . . . . 44.40(12) ?
    N2 C8 C9 C14 . . . . 40.45(12) ?
    C7 C8 C9 C14 . . . . -139.95(9) ?
    C14 C9 C10 C11 . . . . -0.85(13) ?
    C8 C9 C10 C11 . . . . 174.79(8) ?
    C9 C10 C11 C12 . . . . 0.72(14) ?
    C10 C11 C12 C13 . . . . 0.31(14) ?
    C11 C12 C13 C14 . . . . -1.19(14) ?
    C12 C13 C14 C9 . . . . 1.04(14) ?
    C10 C9 C14 C13 . . . . -0.03(14) ?
    C8 C9 C14 C13 . . . . -175.78(8) ?
    C7 N1 C15 C16 . . . . -91.26(10) ?
    C6 N1 C15 C16 . . . . 85.24(10) ?
    N1 C15 C16 C17 . . . . -168.64(8) ?
    C15 C16 C17 O2 . . . . 63.85(11) ?
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
    O2 H2A O1 2_546 0.949(15) 1.888(15) 2.8345(10) 174.4(14) yes
    C15 H15A O2 2_556 0.969(11) 2.582(12) 3.3425(13) 135.5(9) yes
    C3 H3 Cg1 1_545 0.953(12) 2.734(12) 3.4708(12) 134.8(9) yes
    C10 H10 Cg2 3_666 1.003(12) 2.916(13) 3.5859(12) 124.9(9) 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     0.968
_shelx_estimated_absorpt_T_max     0.979
