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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/2/00/04/2000458.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_2000458
loop_
_publ_author_name
'Matsuzawa, E. S.'
'Hirayama, N.'
'Ohshima, E.'
'Obase, H.'
_publ_section_title
;
 Structural aspects of the
 6,11-dihydro-11-oxodibenz[<i>b</i>,<i>e</i>]oxepin skeleton
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2016
_journal_page_last               2019
_journal_paper_doi               10.1107/S0108270192002701
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C16 H12 O4'
_chemical_formula_weight         268.27
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.224(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0040(10)
_cell_length_b                   12.6209(9)
_cell_length_c                   9.6920(8)
_cell_volume                     1278.51(19)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    0.79
_exptl_crystal_density_diffrn    1.39
_exptl_crystal_F_000             560
_cod_data_source_file            as0554.cif
_cod_data_source_block           as0554a
_cod_original_cell_volume        1278.5(3)
_cod_database_code               2000458
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O(1) .87460(10) .56650(10) .77540(10)
O(2) .70530(10) .39780(10) .37220(10)
O(3) .96610(10) .11930(10) .54570(10)
O(4) 1.14880(10) .06660(10) .51520(10)
C(1) .5847(2) .6869(2) .6086(2)
C(2) .5101(2) .7278(2) .4774(2)
C(3) .5104(2) .6797(2) .3491(2)
C(4) .5850(2) .5921(2) .3530(2)
C(5) .66330(10) .55120(10) .4838(2)
C(6) .6620(2) .59940(10) .6135(2)
C(7) .7406(2) .5557(2) .7560(2)
C(8) .9298(2) .48820(10) .7174(2)
C(9) .87080(10) .43450(10) .5864(2)
C(10) .7430(2) .45660(10) .4767(2)
C(11) 1.0546(2) .4646(2) .7991(2)
C(12) 1.1214(2) .3853(2) .7573(2)
C(13) 1.0655(2) .32840(10) .6291(2)
C(14) .9427(2) .35460(10) .5468(2)
C(15) 1.1406(2) .24300(10) .5836(2)
C(16) 1.07530(10) .13800(10) .5480(2)
H1 .415(2) .279(2) .301(2)
H2 .451(2) .792(2) .470(2)
H(O)3 .103(2) .001(2) .496(2)
H3 .046(2) .212(2) .243(2)
H4 .086(2) .9410(10) .775(2)
H11 .403(2) .010(2) .620(2)
H12 .287(2) .869(2) .678(2)
H14 .1010(10) .6840(10) .541(2)
H71 .225(2) .8980(10) .329(2)
H72 .275(2) .5200(10) .238(2)
H151 .226(2) .2290(10) .656(2)
H152 .165(2) .265(2) .503(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O(1) C(7) 1.433(2)
O(1) C(8) 1.369(2)
O(2) C(10) 1.220(3)
O(3) C(16) 1.314(2)
O(4) C(16) 1.218(3)
C(1) C(2) 1.380(3)
C(1) C(6) 1.386(3)
C(2) C(3) 1.384(3)
C(3) C(4) 1.370(3)
C(4) C(5) 1.390(2)
C(5) C(6) 1.401(2)
C(5) C(10) 1.496(2)
C(6) C(7) 1.487(2)
C(8) C(9) 1.406(3)
C(8) C(11) 1.387(2)
C(9) C(10) 1.501(2)
C(9) C(14) 1.407(2)
C(11) C(12) 1.376(3)
C(12) C(13) 1.400(2)
C(13) C(14) 1.378(3)
C(13) C(15) 1.506(2)
C(15) C(16) 1.495(2)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 41448