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#$Date: 2025-08-19 11:01:59 +0100 (Tue, 19 Aug 2025) $
#$Revision: 301802 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/08/2100856.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_2100856
loop_
_publ_author_name
'Watson, W. H.'
'Kashyap, R. P.'
'Krawiec, M.'
'Marchand, A. P.'
'Reddy, C. M.'
'Gadgil, V. R.'
_publ_section_title
;<i>meso</i>- and
 <small>D</small>,<small>L</small>-<i>D</i>~3~-trishomocubylidene-<i>D</i>~3~-trishomocubane
 oxides and <small>D</small>,<small>L</small>-bi-<i>D</i>~3~-trishomocubyl
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              731
_journal_page_last               737
_journal_paper_doi               10.1107/S0108768192004178
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C22 H24 O'
_chemical_formula_weight         304.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 117.260(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.471(5)
_cell_length_b                   6.3520(10)
_cell_length_c                   12.351(3)
_cell_volume                     1497.4(6)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    0.577
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_F_000             656
_cod_data_source_file            st0578.cif
_cod_data_source_block           st0578b
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C22 H24 O1'
_cod_database_code               2100856
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 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) 1.0000 .0539(3) 1.25
C(1) .96820(10) -.1465(3) .2559(2)
C(2) .95850(10) -.1992(3) .3650(2)
C(3) .89340(10) -.0728(4) .3454(2)
C(4) .86620(10) -.1943(4) .4199(3)
C(5) .85660(10) -.3982(4) .3504(2)
C(6) .80670(10) -.3372(4) .2186(2)
C(7) .82060(10) -.5010(4) .1435(3)
C(8) .89790(10) -.4472(4) .1946(2)
C(9) .89630(10) -.2151(4) .1617(2)
C(10) .92530(10) -.4241(4) .3363(2)
C(11) .84460(10) -.1332(4) .2088(2)
H(2) .9970(10) -.187(3) .441(2)
H(3) .9020(10) .084(3) .357(2)
H(4A) .9010(10) -.205(4) .508(3)
H(4B) .8210(10) -.141(4) .414(2)
H(5) .8430(10) -.524(4) .383(2)
H(6) .7590(10) -.322(3) .201(2)
H(7A) .7960(10) -.472(3) .053(2)
H(7B) .8120(10) -.652(4) .161(2)
H(8) .9260(10) -.535(3) .171(2)
H(9) .8860(10) -.189(3) .079(2)
H(10) .9570(10) -.538(3) .383(2)
H(11) .8130(10) -.019(3) .158(2)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(2) C(1) C(9) 96.6(2)
C(1) C(2) C(3) 103.6(2)
C(1) C(2) C(10) 103.7(2)
C(3) C(2) C(10) 98.9(2)
C(2) C(3) C(4) 102.5(2)
C(2) C(3) C(11) 98.8(2)
C(4) C(3) C(11) 106.0(2)
C(3) C(4) C(5) 94.7(2)
C(4) C(5) C(6) 103.5(2)
C(4) C(5) C(10) 105.2(2)
C(6) C(5) C(10) 98.3(3)
C(5) C(6) C(7) 103.8(2)
C(5) C(6) C(11) 99.0(2)
C(7) C(6) C(11) 105.5(2)
C(6) C(7) C(8) 94.4(2)
C(7) C(8) C(9) 102.7(2)
C(7) C(8) C(10) 105.2(2)
C(9) C(8) C(10) 99.0(2)
C(8) C(9) C(1) 100.6(2)
C(1) C(9) C(11) 105.5(2)
C(8) C(9) C(11) 99.0(2)
C(2) C(10) C(5) 103.4(2)
C(2) C(10) C(8) 103.7(2)
C(5) C(10) C(8) 104.0(2)
C(3) C(11) C(6) 103.5(2)
C(3) C(11) C(9) 104.1(2)
C(6) C(11) C(9) 103.7(2)
C(1) O(1) C(12) 59.0(2)
O(1) C(1) C(12) 60.50(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) O(1) 1.462(3)
C(1) C(2) 1.492(3)
C(1) C(9) 1.510(3)
C(2) C(3) 1.533(3)
C(2) C(10) 1.564(3)
C(3) C(4) 1.508(4)
C(3) C(11) 1.572(3)
C(4) C(5) 1.515(3)
C(5) C(6) 1.534(3)
C(5) C(10) 1.571(3)
C(6) C(7) 1.511(4)
C(6) C(11) 1.564(3)
C(7) C(8) 1.521(3)
C(8) C(9) 1.526(3)
C(8) C(10) 1.577(3)
C(9) C(11) 1.562(3)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139063140