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#$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/01/2000182.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000182
loop_
_publ_author_name
'Chen, J.'
'Hwang, C.'
'Scheffer, J. R.'
'Trotter, J.'
_publ_section_title
;
 Structure and photochemistry of a cyclohexenone and its solid-state
 photoproduct
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2417
_journal_page_last               2419
_journal_paper_doi               10.1107/S0108270191006212
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C18 H15 Br O'
_chemical_formula_weight         327.23
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.09(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.607(4)
_cell_length_b                   8.213(2)
_cell_length_c                   19.976(5)
_cell_volume                     2884.5(12)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.70930
_exptl_absorpt_coefficient_mu    2.81
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_F_000             1328
_cod_data_source_file            cr0329.cif
_cod_data_source_block           cr0329b
_cod_original_formula_sum        'C18 H15 Br1 O1'
_cod_database_code               2000182
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Br .39622(3) -.07849(6) .06624(2) .060
O .0177(2) .2961(4) .0033(2) .065
C1 .0661(2) .3634(5) .0383(2) .047
C2 .0628(2) .3904(5) .1116(2) .046
C3 .1332(3) .3508(5) .1566(2) .046
C4 .1220(2) .5211(5) .1316(2) .039
C5 .1615(3) .5657(6) .0681(2) .043
C6 .1357(3) .4444(6) .0139(2) .049
C7 .1965(2) .2429(5) .1372(2) .043
C8 .2716(3) .2842(6) .1522(2) .055
C9 .3310(3) .1903(5) .1332(2) .053
C10 .3156(3) .0482(5) .0983(2) .047
C11 .2422(3) -.0001(6) .0857(3) .056
C12 .1825(3) .0942(5) .1041(2) .055
C13 .1065(2) .6564(5) .1788(2) .041
C14 .1486(3) .6746(6) .2388(2) .052
C15 .1373(3) .8073(6) .2801(2) .060
C16 .0837(3) .9205(7) .2623(2) .059
C17 .0402(3) .9052(6) .2030(3) .057
C18 .0521(3) .7740(6) .1611(2) .051
H2 .018(2) .382(4) .131(2) ?
H3 .120(2) .339(4) .203(2) ?
H5a .219(3) .566(5) .077(2) ?
H5b .145(2) .665(5) .055(2) ?
H6a .175(2) .369(5) .009(2) ?
H6b .127(3) .489(7) -.032(3) ?
H8 .283(2) .383(5) .175(2) ?
H9 .380(2) .222(6) .140(2) ?
H11 .236(3) -.080(6) .066(3) ?
H12 .129(2) .066(5) .094(2) ?
H14 .185(2) .603(5) .248(2) ?
H15 .166(3) .809(6) .320(3) ?
H16 .072(2) 1.018(6) .283(2) ?
H17 .006(3) .980(7) .189(3) ?
H18 .024(2) .761(5) .121(2) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139053215