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#$Date: 2025-08-19 01:52:38 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/07/2000774.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_2000774
loop_
_publ_author_name
'Watson, W. H.'
'Kashyap, R. P.'
'Krawiec, M.'
'Marchand, A. P.'
'Lu, S.-P.'
_publ_section_title
;
 Three substituted hexahydro-5,8-dimethanonaphthalenes
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1290
_journal_page_last               1294
_journal_paper_doi               10.1107/S0108270191014877
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C13 H16 O3'
_chemical_formula_weight         220.27
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.34(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.827(4)
_cell_length_b                   8.395(2)
_cell_length_c                   12.997(2)
_cell_volume                     1139.2(5)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.100
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_F_000             472
_cod_data_source_file            hh0572.cif
_cod_data_source_block           hh0572_structure_3_of_3
_cod_original_cell_volume        1139.2(4)
_cod_database_code               2000774
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) -.0043(2) .5985(3) -.1235(2) .0430(10)
C(2) .0917(2) .4523(3) -.1096(2) .0390(10)
C(3) .0227(2) .2972(3) -.1117(2) .0440(10)
O(3) -.0486(2) .2512(2) -.1970(2) .0650(10)
C(4) .0374(3) .2083(3) -.0149(2) .0450(10)
C(5) .1269(2) .2442(3) .0753(2) .0380(10)
O(5) .1465 .1663(2) .1674 .0490(10)
C(6) .2289(2) .3694(3) .0825(2) .0370(10)
O(6) .2607(2) .4469(2) .1828(2) .0440(10)
C(7) .1964(2) .4947(3) -.0058(2) .0400(10)
C(8) .1480(3) .6561(3) .0275(2) .0490(10)
C(9) .0265(3) .6245(3) .0575(2) .0530(10)
C(10) -.0633(3) .5889(3) -.0305(2) .0520(10)
C(11) .0938(3) .7311(3) -.0832(2) .0520(10)
C(12) -.0943(3) .6196(4) -.2339(2) .0600(10)
C(13) .0648(3) .0350(3) .1737(3) .0590(10)
H(2) .127(2) .451(3) -.169(2) ?
H(4) -.011(3) .116(4) -.012(2) ?
H(6) .303(3) .314(3) .077(2) ?
H(60) .311(3) .389(4) .229(2) ?
H(7) .270(2) .518(3) -.0271(17) ?
H(8) .215(3) .717(4) .076(3) ?
H(9) .017(3) .618(4) .128(2) ?
H(10) -.147(4) .555(4) -.046(3) ?
H(11A) .1563 .7396 -.1235 ?
H(11B) .0548 .8333 -.0804 ?
H(12A) -.0454 .6234 -.2857 ?
H(12B) -.1414 .7172 -.2364 ?
H(12C) -.1532 .5316 -.2497 ?
H(13A) .0902 -.0097 .2444 ?
H(13B) .0720 -.0447 .1225 ?
H(13C) -.0226 .0710 .1584 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) C(2) 1.588(3)
C(1) C(10) 1.511(4)
C(1) C(11) 1.533(4)
C(1) C(12) 1.516(3)
C(2) C(3) 1.498(3)
C(2) C(7) 1.557(3)
C(3) C(4) 1.436(4)
C(3) O(3) 1.233(3)
C(4) C(5) 1.342(4)
C(5) C(6) 1.510(3)
C(6) C(7) 1.528(3)
C(6) O(6) 1.415(3)
C(7) C(8) 1.555(3)
C(8) C(9) 1.494(5)
C(8) C(11) 1.539(3)
C(9) C(10) 1.323(4)
C(5) O(5) 1.332(3)
O(5) C(13) 1.428(3)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139053501
