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#$Date: 2022-10-03 17:40:12 +0300 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/08/2000885.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_2000885
loop_
_publ_author_name
'Jones, P. G.'
'Kirby, A. J.'
'Parker, J. K.'
_publ_section_title
;
 Bond length and reactivity. Structures of the 4-phenylbenzoate esters
 of cis- and trans-4-tert-butylcyclohexanol
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              844
_journal_page_last               847
_journal_paper_doi               10.1107/S0108270191012209
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C23 H28 O2'
_chemical_formula_weight         336.48
_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                 102.66(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.951(2)
_cell_length_b                   10.836(2)
_cell_length_c                   14.022(2)
_cell_volume                     1920.0(6)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.07
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_F_000             728
_cod_data_source_file            ha0055.cif
_cod_data_source_block           ha0055b
_cod_original_cell_volume        1920.1
_cod_database_code               2000885
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
_atom_site_U_iso_or_equiv
C(1) .6903(2) .3189(2) .2943(2) .0580(10)
O(1) .62960(10) .21730(10) .28520(10) .0610(10)
O(2) .65540(10) .4213(2) .28040(10) .0840(10)
C(11) .5152(2) .2354(2) .2607(2) .0550(10)
C(12) .4662(2) .1286(2) .3031(2) .0620(10)
C(13) .3461(2) .1393(2) .2773(2) .0620(10)
C(14) .3010(2) .1475(2) .1674(2) .0530(10)
C(15) .3554(2) .2529(2) .1251(2) .0600(10)
C(16) .4756(2) .2431(2) .1517(2) .0600(10)
C(17) .1785(2) .1522(2) .1390(2) .0620(10)
C(18) .1406(2) .1530(3) .0279(2) .0860(10)
C(19) .1316(2) .0384(3) .1779(2) .0930(10)
C(20) .1351(2) .2663(3) .1809(2) .0880(10)
C(21) .8042(2) .2890(2) .3288(2) .0520(10)
C(22) .8418(2) .1704(2) .3367(2) .0710(10)
C(23) .9468(2) .1465(2) .3760(2) .0740(10)
C(24) 1.0183(2) .2388(2) .4104(2) .0510(10)
C(25) .9802(2) .3581(2) .3988(2) .0670(10)
C(26) .8754(2) .3834(2) .3586(2) .0700(10)
C(31) 1.1293(2) .2109(2) .4606(2) .0540(10)
C(32) 1.1659(2) .0921(3) .4741(2) .0810(10)
C(33) 1.2670(2) .0647(3) .5238(2) .0970(10)
C(34) 1.3347(2) .1558(3) .5619(2) .0910(10)
C(35) 1.3011(2) .2746(3) .5502(3) .115(2)
C(36) 1.2001(2) .3018(3) .4996(2) .0970(10)
H(11) .4979 .3107 .2898 ?
H(12A) .4917 .1260 .3727 ?
H(12B) .4865 .0534 .2760 ?
H(13A) .3264 .2131 .3068 ?
H(13B) .3150 .0703 .3036 ?
H(14) .3219 .0728 .1400 ?
H(15A) .3351 .3292 .1507 ?
H(15B) .3308 .2543 .0554 ?
H(16A) .4969 .1696 .1228 ?
H(16B) .5072 .3128 .1268 ?
H(18A) .0648 .1571 .0093 ?
H(18B) .1705 .2231 .0019 ?
H(18C) .1646 .0786 .0025 ?
H(19A) .0557 .0414 .1614 ?
H(19B) .1555 -.0337 .1492 ?
H(19C) .1557 .0350 .2477 ?
H(20A) .0592 .2678 .1627 ?
H(20B) .1575 .2654 .2509 ?
H(20C) .1629 .3384 .1556 ?
H(22) .7938 .1038 .3140 ?
H(23) .9723 .0631 .3797 ?
H(25) 1.0286 .4251 .4191 ?
H(26) .8511 .4672 .3508 ?
H(32) 1.1196 .0261 .4462 ?
H(33) 1.2894 -.0197 .5332 ?
H(34) 1.4055 .1370 .5963 ?
H(35) 1.3483 .3399 .5779 ?
H(36) 1.1780 .3864 .4907 ?
