##############################################################################
#                                                                            #
# 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     'PLATON <TABLE ACC> option'
_journal_date_recd_electronic     2016-09-05
_journal_date_accepted     2016-09-30
_journal_name_full     'IUCrData'
_journal_year     2016
_journal_volume     1
_journal_issue     10
_journal_page_first     0
_journal_page_last     0
_journal_paper_category     HO
_journal_paper_doi     10.1107/S2414314616015388
_journal_coeditor_code     SJ4054
_publ_contact_author_name     'Jose H. Quintana Mendoza'
_publ_contact_author_address
;
Grupo de Investigacion en Quimica Estructural (GIQUE), Escuela de Quimica,
Facultad de Ciencias, Universidad Industrial de Santander, A.A. 678, Carrera
27, Calle 9 Ciudadela Universitaria. Bucaramanga, .
Colombia
;
_publ_contact_author_email     'josehernandoquintana@gmail.com'
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;
4-Benzyloxy-1-oxaspiro[4.6]undec-3-en-2-one
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Quintana Mendoza, Jose H.' .
;
Grupo de Investigacion en Quimica Estructural (GIQUE),
Escuela de Quimica,
Facultad de Ciencias,
Universidad Industrial de Santander, A.P. 680002,
Carrera 27,
Calle 9 Ciudadela Universitaria,
Bucaramanga,
Colombia
;
    'Henao, J. A.' .
;
Grupo de Investigacion en Quimica Estructural (GIQUE),
Escuela de Quimica,
Facultad de Ciencias,
Universidad Industrial de Santander, A.P. 680002,
Carrera 27,
Calle 9 Ciudadela Universitaria,
Bucaramanga,
Colombia
;
    'Robles Marin, Elvis' .
;
Laboratorio de Quimica Organica y Biomolecular (LQOBio),
Escuela de Quimica,
Facultad de Ciencias,
Universidad Industrial de Santander, A.P. 680002,
Carrera 27,
Calle 9 Ciudadela Universitaria,
Bucaramanga,
Colombia
;
    'Urbina Gonzalez, Juan Manuel' .
;
Laboratorio de Quimica Organica y Biomolecular (LQOBio),
Escuela de Quimica,
Facultad de Ciencias,
Universidad Industrial de Santander, A.P. 680002,
Carrera 27,
Calle 9 Ciudadela Universitaria,
Bucaramanga,
Colombia
;
_publ_section_synopsis
;
The structure of the title compound has a cycloheptane ring in a slightly
distorted chair conformatiion with an angle of 57.13(11)° between the
five-membered ring and the benzene ring of the benzyloxy group. The crystal
structure features C---H...O and C---H...π contacts.
;
data_I
_database_code_depnum_ccdc_archive     'CCDC 1507508'
_chemical_name_systematic
;
4-Benzyloxy-1-oxaspiro[4.6]undec-3-en-2-one
;
_chemical_name_common     4-benzyloxy-1-oxaspiro-[4.6]-undec-3-en-2-one
_chemical_formula_moiety     'C17 H20 O3'
_chemical_formula_sum     'C17 H20 O3'
_chemical_formula_structural     ?
_chemical_formula_iupac     'C17 H20 O3'
_chemical_formula_weight     272.33
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/n'
_symmetry_space_group_name_Hall     '-P 2yn'
loop_
    _space_group_symop_id
    _space_group_symop_operation_xyz
    1 x,y,z
    2 1/2-x,1/2+y,1/2-z
    3 -x,-y,-z
    4 1/2+x,1/2-y,1/2+z
_cell_length_a     13.1661(9)
_cell_length_b     5.9457(4)
_cell_length_c     19.6730(13)
_cell_angle_alpha     90
_cell_angle_beta     105.774(3)
_cell_angle_gamma     90
_cell_volume     1482.04(17)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     75
_cell_measurement_theta_min     6.6
_cell_measurement_theta_max     68.3
_cell_measurement_temperature     298
_cell_special_details
;
;
_exptl_crystal_description     'plate'
_exptl_crystal_colour     'colorless'
_exptl_crystal_size_max     0.26
_exptl_crystal_size_mid     0.17
_exptl_crystal_size_min     0.08
_exptl_crystal_size_rad     ?
_exptl_crystal_density_diffrn     1.220
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     584
_exptl_absorpt_coefficient_mu     0.662
_exptl_absorpt_correction_type     analytical
_exptl_absorpt_process_details
;
(Alcock, 1974)
;
_exptl_absorpt_correction_T_min     0.653
_exptl_absorpt_correction_T_max     1.000
_exptl_special_details
;
;
_diffrn_ambient_temperature     293
_diffrn_radiation_type     'CuK\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_source     ?
_diffrn_radiation_monochromator     'Confocal'
_diffrn_measurement_device_type
;
Rigaku Pilatus 200K
;
_diffrn_measurement_method     'profile data from ω-scans'
_diffrn_detector_area_resol_mean     5.8140
_diffrn_reflns_number     10788
_diffrn_reflns_av_R_equivalents     0.0280
_diffrn_reflns_theta_min     6.99
_diffrn_reflns_theta_max     67.98
_diffrn_reflns_theta_full     67.69
_diffrn_measured_fraction_theta_max     0.986
_diffrn_measured_fraction_theta_full     0.986
_diffrn_reflns_limit_h_min     -15
_diffrn_reflns_limit_h_max     14
_diffrn_reflns_limit_k_min     -7
_diffrn_reflns_limit_k_max     6
_diffrn_reflns_limit_l_min     -23
_diffrn_reflns_limit_l_max     23
_diffrn_reflns_reduction_process
;
;
_refine_special_details
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs 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     2663
_reflns_number_gt     1961
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0581
_refine_ls_R_factor_gt     0.0470
_refine_ls_wR_factor_gt     0.1530
_refine_ls_wR_factor_ref     0.1588
_refine_ls_goodness_of_fit_ref     1.119
_refine_ls_restrained_S_all     1.119
_refine_ls_number_reflns     2663
_refine_ls_number_parameters     182
_refine_ls_number_restraints     0
_refine_ls_number_constraints     ?
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'W=1/[Σ²(FO²)+(0.0944P)²+0.0383P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary     ?
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.428
_refine_diff_density_min     -0.190
_refine_ls_extinction_method
;
shelxl-2014/7 (Sheldrick 2015a
;
_refine_ls_extinction_coef     0.0055(12)
_refine_ls_extinction_expression
                                  'FC^*^=KFC[1+0.001XFC²Λ³/SIN(2Θ)]^-1/4^'
_refine_ls_abs_structure_details     ?
_refine_ls_abs_structure_Flack     .
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    C C 0.0181 0.0091 ' 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'
    O O 0.0492 0.0322 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
CrystalClear-SM Expert (Rigaku, 2015)
;
_computing_cell_refinement
;
CrystalClear-SM Expert (Rigaku, 2015)
;
_computing_data_reduction
;
CrystalClear-SM Expert (Rigaku, 2015)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_molecular_graphics
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
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_thermal_displace_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    O O1 0.65557(10) 0.7811(2) 0.39735(6) 0.0587(4) Uani d . 1.000 . .
    O O2 0.51051(14) 0.9560(3) 0.40696(9) 0.0926(7) Uani d . 1.000 . .
    O O3 0.75329(9) 0.4593(2) 0.55237(6) 0.0586(4) Uani d . 1.000 . .
    C C1 0.73395(13) 0.6282(3) 0.43863(9) 0.0466(5) Uani d . 1.000 . .
    C C2 0.58293(15) 0.8307(3) 0.43300(11) 0.0616(7) Uani d . 1.000 . .
    C C3 0.60803(14) 0.7127(3) 0.49933(10) 0.0572(6) Uani d . 1.000 . .
    C C4 0.69565(13) 0.5954(3) 0.50349(9) 0.0483(5) Uani d . 1.000 . .
    C C5 0.84009(14) 0.7456(4) 0.45714(10) 0.0615(7) Uani d . 1.000 . .
    C C6 0.8889(2) 0.7882(5) 0.39683(17) 0.0958(11) Uani d . 1.000 . .
    C C7 0.9329(2) 0.5925(6) 0.36911(17) 0.1085(13) Uani d . 1.000 . .
    C C8 0.8603(3) 0.4293(5) 0.32391(18) 0.1036(12) Uani d . 1.000 . .
    C C9 0.7490(2) 0.4241(5) 0.32610(13) 0.0845(9) Uani d . 1.000 . .
    C C10 0.72762(17) 0.4081(3) 0.39760(11) 0.0616(7) Uani d . 1.000 . .
    C C11 0.71428(15) 0.4155(4) 0.61342(10) 0.0626(7) Uani d . 1.000 . .
    C C12 0.79198(13) 0.2632(3) 0.66139(9) 0.0481(5) Uani d . 1.000 . .
    C C13 0.81346(15) 0.0543(3) 0.63809(10) 0.0573(6) Uani d . 1.000 . .
    C C14 0.88756(17) -0.0856(3) 0.68052(12) 0.0673(7) Uani d . 1.000 . .
    C C15 0.94012(16) -0.0186(4) 0.74684(12) 0.0668(7) Uani d . 1.000 . .
    C C16 0.91935(16) 0.1878(4) 0.77136(10) 0.0647(7) Uani d . 1.000 . .
    C C17 0.84535(15) 0.3281(3) 0.72885(9) 0.0555(6) Uani d . 1.000 . .
    H H3 0.57020 0.71750 0.53290 0.0690 Uiso c RU 1.000 . .
    H H5A 0.88920 0.65620 0.49250 0.0740 Uiso c RU 1.000 . .
    H H5B 0.83240 0.88920 0.47860 0.0740 Uiso c RU 1.000 . .
    H H6A 0.83550 0.85530 0.35820 0.1150 Uiso c RU 1.000 . .
    H H6B 0.94480 0.89810 0.41250 0.1150 Uiso c RU 1.000 . .
    H H7A 0.97630 0.51050 0.40920 0.1300 Uiso c RU 1.000 . .
    H H7B 0.97960 0.64850 0.34240 0.1300 Uiso c RU 1.000 . .
    H H8A 0.88950 0.28020 0.33610 0.1240 Uiso c RU 1.000 . .
    H H8B 0.86070 0.45740 0.27540 0.1240 Uiso c RU 1.000 . .
    H H9A 0.71510 0.29710 0.29810 0.1010 Uiso c RU 1.000 . .
    H H9B 0.71490 0.55910 0.30310 0.1010 Uiso c RU 1.000 . .
    H H10A 0.77770 0.30310 0.42630 0.0740 Uiso c RU 1.000 . .
    H H10B 0.65770 0.34520 0.39110 0.0740 Uiso c RU 1.000 . .
    H H11A 0.64540 0.34440 0.59890 0.0750 Uiso c RU 1.000 . .
    H H11B 0.70780 0.55500 0.63740 0.0750 Uiso c RU 1.000 . .
    H H13 0.77730 0.00710 0.59290 0.0690 Uiso c RU 1.000 . .
    H H14 0.90160 -0.22540 0.66390 0.0810 Uiso c RU 1.000 . .
    H H15 0.99020 -0.11260 0.77560 0.0800 Uiso c RU 1.000 . .
    H H16 0.95530 0.23310 0.81680 0.0780 Uiso c RU 1.000 . .
    H H17 0.83140 0.46740 0.74580 0.0670 Uiso c RU 1.000 . .
_geom_special_details
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    O1 C1 . . 1.448(2) ?
    O1 C2 . . 1.363(2) ?
    O2 C2 . . 1.209(3) ?
    O3 C4 . . 1.326(2) ?
    O3 C11 . . 1.452(2) ?
    C1 C4 . . 1.507(2) no
    C1 C5 . . 1.515(3) no
    C1 C10 . . 1.528(3) no
    C2 C3 . . 1.439(3) no
    C3 C4 . . 1.331(3) no
    C5 C6 . . 1.516(4) no
    C6 C7 . . 1.469(4) no
    C7 C8 . . 1.478(5) no
    C8 C9 . . 1.478(5) no
    C9 C10 . . 1.511(3) no
    C11 C12 . . 1.494(3) no
    C12 C13 . . 1.380(3) no
    C12 C17 . . 1.377(2) no
    C13 C14 . . 1.378(3) no
    C14 C15 . . 1.360(3) no
    C15 C16 . . 1.373(3) no
    C16 C17 . . 1.379(3) no
    C3 H3 . . 0.9300 no
    C5 H5A . . 0.9700 no
    C5 H5B . . 0.9700 no
    C6 H6A . . 0.9700 no
    C6 H6B . . 0.9700 no
    C7 H7A . . 0.9700 no
    C7 H7B . . 0.9700 no
    C8 H8A . . 0.9700 no
    C8 H8B . . 0.9700 no
    C9 H9A . . 0.9700 no
    C9 H9B . . 0.9700 no
    C10 H10A . . 0.9700 no
    C10 H10B . . 0.9700 no
    C11 H11A . . 0.9700 no
    C11 H11B . . 0.9700 no
    C13 H13 . . 0.9300 no
    C14 H14 . . 0.9300 no
    C15 H15 . . 0.9300 no
    C16 H16 . . 0.9300 no
    C17 H17 . . 0.9300 no
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_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C1 O1 C2 . . . 109.88(13) ?
    C4 O3 C11 . . . 116.60(14) ?
    O1 C1 C4 . . . 101.81(14) ?
    O1 C1 C5 . . . 108.41(15) ?
    O1 C1 C10 . . . 108.26(14) ?
    C4 C1 C5 . . . 110.81(15) no
    C4 C1 C10 . . . 110.72(15) no
    C5 C1 C10 . . . 115.84(16) no
    O1 C2 O2 . . . 119.88(19) ?
    O1 C2 C3 . . . 109.93(16) ?
    O2 C2 C3 . . . 130.2(2) ?
    C2 C3 C4 . . . 107.02(17) no
    O3 C4 C1 . . . 115.83(15) ?
    O3 C4 C3 . . . 132.82(17) ?
    C1 C4 C3 . . . 111.35(16) no
    C1 C5 C6 . . . 116.63(18) no
    C5 C6 C7 . . . 116.9(3) no
    C6 C7 C8 . . . 119.2(3) no
    C7 C8 C9 . . . 118.7(3) no
    C8 C9 C10 . . . 117.8(2) no
    C1 C10 C9 . . . 116.15(18) no
    O3 C11 C12 . . . 107.20(15) ?
    C11 C12 C13 . . . 120.19(16) no
    C11 C12 C17 . . . 121.41(17) no
    C13 C12 C17 . . . 118.39(17) no
    C12 C13 C14 . . . 121.18(18) no
    C13 C14 C15 . . . 119.76(19) no
    C14 C15 C16 . . . 120.1(2) no
    C15 C16 C17 . . . 120.20(18) no
    C12 C17 C16 . . . 120.41(17) no
    C2 C3 H3 . . . 126.00 no
    C4 C3 H3 . . . 127.00 no
    C1 C5 H5A . . . 108.00 no
    C1 C5 H5B . . . 108.00 no
    C6 C5 H5A . . . 108.00 no
    C6 C5 H5B . . . 108.00 no
    H5A C5 H5B . . . 107.00 no
    C5 C6 H6A . . . 108.00 no
    C5 C6 H6B . . . 108.00 no
    C7 C6 H6A . . . 108.00 no
    C7 C6 H6B . . . 108.00 no
    H6A C6 H6B . . . 107.00 no
    C6 C7 H7A . . . 108.00 no
    C6 C7 H7B . . . 108.00 no
    C8 C7 H7A . . . 108.00 no
    C8 C7 H7B . . . 108.00 no
    H7A C7 H7B . . . 107.00 no
    C7 C8 H8A . . . 108.00 no
    C7 C8 H8B . . . 108.00 no
    C9 C8 H8A . . . 108.00 no
    C9 C8 H8B . . . 108.00 no
    H8A C8 H8B . . . 107.00 no
    C8 C9 H9A . . . 108.00 no
    C8 C9 H9B . . . 108.00 no
    C10 C9 H9A . . . 108.00 no
    C10 C9 H9B . . . 108.00 no
    H9A C9 H9B . . . 107.00 no
    C1 C10 H10A . . . 108.00 no
    C1 C10 H10B . . . 108.00 no
    C9 C10 H10A . . . 108.00 no
    C9 C10 H10B . . . 108.00 no
    H10A C10 H10B . . . 107.00 no
    O3 C11 H11A . . . 110.00 no
    O3 C11 H11B . . . 110.00 no
    C12 C11 H11A . . . 110.00 no
    C12 C11 H11B . . . 110.00 no
    H11A C11 H11B . . . 108.00 no
    C12 C13 H13 . . . 119.00 no
    C14 C13 H13 . . . 119.00 no
    C13 C14 H14 . . . 120.00 no
    C15 C14 H14 . . . 120.00 no
    C14 C15 H15 . . . 120.00 no
    C16 C15 H15 . . . 120.00 no
    C15 C16 H16 . . . 120.00 no
    C17 C16 H16 . . . 120.00 no
    C12 C17 H17 . . . 120.00 no
    C16 C17 H17 . . . 120.00 no
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
    C2 O1 C1 C4 . . . . 0.28(18) no
    C2 O1 C1 C5 . . . . -116.60(16) no
    C2 O1 C1 C10 . . . . 117.00(16) no
    C1 O1 C2 O2 . . . . -179.77(18) no
    C1 O1 C2 C3 . . . . -0.6(2) no
    C11 O3 C4 C1 . . . . -176.58(15) no
    C11 O3 C4 C3 . . . . 3.2(3) no
    C4 O3 C11 C12 . . . . -179.01(15) no
    O1 C1 C4 O3 . . . . 179.95(15) no
    O1 C1 C4 C3 . . . . 0.11(19) no
    C5 C1 C4 O3 . . . . -64.9(2) no
    C5 C1 C4 C3 . . . . 115.24(18) no
    C10 C1 C4 O3 . . . . 65.0(2) no
    C10 C1 C4 C3 . . . . -114.81(18) no
    O1 C1 C5 C6 . . . . -69.6(2) no
    C4 C1 C5 C6 . . . . 179.51(19) no
    C10 C1 C5 C6 . . . . 52.3(3) no
    O1 C1 C10 C9 . . . . 60.9(2) no
    C4 C1 C10 C9 . . . . 171.67(18) no
    C5 C1 C10 C9 . . . . -61.1(2) no
    O1 C2 C3 C4 . . . . 0.6(2) no
    O2 C2 C3 C4 . . . . 179.7(2) no
    C2 C3 C4 O3 . . . . 179.77(19) no
    C2 C3 C4 C1 . . . . -0.4(2) no
    C1 C5 C6 C7 . . . . -73.6(3) no
    C5 C6 C7 C8 . . . . 75.0(4) no
    C6 C7 C8 C9 . . . . -19.3(4) no
    C7 C8 C9 C10 . . . . -51.0(4) no
    C8 C9 C10 C1 . . . . 81.3(3) no
    O3 C11 C12 C13 . . . . -60.0(2) no
    O3 C11 C12 C17 . . . . 118.58(19) no
    C11 C12 C13 C14 . . . . 177.65(19) no
    C17 C12 C13 C14 . . . . -1.0(3) no
    C11 C12 C17 C16 . . . . -177.78(19) no
    C13 C12 C17 C16 . . . . 0.9(3) no
    C12 C13 C14 C15 . . . . 0.6(3) no
    C13 C14 C15 C16 . . . . 0.0(3) no
    C14 C15 C16 C17 . . . . -0.1(3) no
    C15 C16 C17 C12 . . . . -0.3(3) no
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
    C9 H9B O1 . 0.9700 2.5600 2.987(3) 106.00 yes
    C16 H16 O2 4_565 0.9300 2.5300 3.362(3) 149.00 yes
    C7 H7B Cg2 3_766 0.9700 2.8000 3.750(3) 165.000 yes
