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#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/10/2001058.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_2001058
loop_
_publ_author_name
'Gulbis, J. M.'
'Mackay, M. F.'
'Banwell, M. G.'
'Lambert, J. N.'
_publ_section_title
;
 Structures of colchicine analogues. V.
 2-Methoxy-5-(4-methoxyphenyl)cyclohepta-2,4,6-trien-1-one
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              332
_journal_page_last               334
_journal_paper_doi               10.1107/S0108270191009411
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C15 H14 O3'
_chemical_formula_weight         242.3
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.230(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.2190(10)
_cell_length_b                   7.0720(10)
_cell_length_c                   6.527(2)
_cell_volume                     605.3(2)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.66
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_meas      1.330(10)
_exptl_crystal_F_000             256
_cod_data_source_file            ha0070.cif
_cod_data_source_block           ha0070a
_cod_original_cell_volume        605.3(3)
_cod_database_code               2001058
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C(1) .4196 .2848 .4979
C(2) .4501(4) .2364(5) .2931(8)
C(3) .3862(4) .1967(5) .1162(8)
C(4) .2782(4) .1930(5) .0752(9)
C(5) .2043(5) .2362(5) .1949(9)
C(6) .2253(4) .2912(5) .4066(8)
C(7) .3162(4) .3143(5) .5316(6)
O(1) .4872(4) .3057(6) .6456(6)
O(2) .5516(4) .2333(4) .3034(6)
C(2'') .5976(5) .1956(8) .1203(9)
C(1') .0950(4) .2359(4) .1017(9)
C(2') .0666(4) .3098(5) -.0939(8)
C(3') -.0348(4) .3148(5) -.1855(8)
C(4') -.1093(5) .2427(5) -.0756(9)
C(5') -.0820(4) .1683(5) .1214(9)
C(6') .0182(4) .1674(5) .2084(8)
O(4') -.2115(4) .2364(4) -.1491(9)
C(4'') -.2441(5) .3158(8) -.3452(10)
H(3) .4293 .1598 -.0030
H(4) .2568 .1397 -.0546
H(6) .1611 .3218 .4668
H(7) .3198 .3585 .6802
H(2') .1212 .3558 -.1758
H(3') -.0651 .3994 -.3197
H(5') -.1346 .0858 .1835
H(6') .0302 .1137 .3424
H(2a') .6794 .2072 .1543
H(2b') .5702 .2966 .0021
H(2c') .5777 .0543 .0664
H(4a') -.3256 .2997 -.3806
H(4b') -.2067 .2441 -.4611
H(4c') -.2247 .4642 -.3438
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) C(2) 1.483(5)
C(1) C(7) 1.427(5)
C(1) O(1) 1.238(5)
C(2) C(3) 1.371(7)
C(2) O(2) 1.335(7)
C(3) C(4) 1.418(7)
C(4) C(5) 1.362(9)
C(5) C(6) 1.428(8)
C(5) C(1') 1.496(8)
C(6) C(7) 1.375(7)
O(2) C(2'') 1.432(8)
C(1') C(2') 1.387(7)
C(1') C(6') 1.389(8)
C(2') C(3') 1.400(7)
C(3') C(4') 1.385(8)
C(4') C(5') 1.394(8)
C(4') O(4') 1.376(8)
C(5') C(6') 1.375(7)
O(4') C(4'') 1.414(8)
