#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/01/2000181.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_2000181
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_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C18 H15 Br O'
_[local]_cod_chemical_formula_sum_orig 'C18 H15 Br1 O1'
_chemical_formula_weight         327.23
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.80(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.157(2)
_cell_length_b                   9.189(3)
_cell_length_c                   9.996(3)
_cell_volume                     1476.0(10)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.70930
_exptl_absorpt_coefficient_mu    2.75
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      1.46
_exptl_crystal_F_000             664
_[local]_cod_data_source_file    cr0329.cif
_[local]_cod_data_source_block   cr0329a
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Br -.01924(3) .75880(6) .17480(6) .076
O .4800(3) .7234(4) .0767(6) .099
C1a .4272(5) .6260(10) .0666(10) .081(3)
C2a .4239(6) .5388(10) .1949(10) .071(2)
C3 .3670(3) .4339(5) .2120(6) .051
C4 .2986(2) .4011(5) .0995(4) .040
C5 .3336(3) .4401(5) -.0333(5) .050
C6a .3684(5) .5895(9) -.0435(8) .059(2)
C7 .2206(3) .4896(4) .1187(4) .036
C8 .1656(3) .5286(5) .0088(5) .047
C9 .0932(3) .6068(5) .0265(5) .049
C10 .0772(2) .6465(5) .1533(5) .047
C11 .1292(3) .6062(6) .2632(5) .055
C12 .2006(3) .5283(5) .2459(5) .052
C13 .2810(3) .2365(4) .1010(4) .040
C14 .2027(3) .1788(5) .1136(4) .048
C15 .1898(3) .0289(5) .1187(5) .059
C16 .2548(4) -.0646(6) .1097(5) .061
C17 .3327(4) -.0105(6) .0951(6) .066
C18 .3461(3) .1390(5) .0918(5) .053
C1b .4309 .6247 .0962 .010(2)
C2b .4011(16) .594(3) .226(3) .077(7)
C6b .3965(14) .551(2) -.017(2) .049(5)
H2 .460 .545(8) .280(8) ?
H3 .360(2) .392(4) .293(4) ?
H5a .299(3) .427(5) -.114(5) ?
H5b .380(4) .362(8) -.067(7) ?
H6a .406(3) .594(6) -.112(5) ?
H6b .326(4) .683(9) -.039(6) ?
H8 .181(3) .510(6) -.079(6) ?
H9 .059(2) .649(4) -.048(4) ?
H11 .118(3) .627(5) .342(5) ?
H12 .236(3) .488(6) .321(6) ?
H14 .156(3) .244(4) .116(5) ?
H15 .133(2) -.010(4) .150(4) ?
H16 .249(2) -.172(6) .117(4) ?
H17 .375(2) -.067(4) .099(4) ?
H18 .397(3) .181(5) .083(4) ?
_cod_database_code 2000181