#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/08/2000886.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_2000886
loop_
_publ_author_name
'Jones, P. G.'
'Kirby, A. J.'
'Parker, J. K.'
_publ_section_title
;
 Bond length and reactivity. Structure of the 4-phenylbenzoate ester of
 trans-3-tert-butylcyclohexanol
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              847
_journal_page_last               849
_journal_paper_doi               10.1107/S0108270191012210
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C23 H28 O2'
_chemical_formula_weight         336.48
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.61(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.921(2)
_cell_length_b                   11.408(3)
_cell_length_c                   12.591(3)
_cell_volume                     1965.4(8)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.07
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_F_000             728
_cod_data_source_file            ha0056.cif
_cod_data_source_block           ha0056a
_cod_original_cell_volume        1965.4
_cod_database_code               2000886
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) .61670(10) .3467(2) .8273(2) .0640(10)
O(1) .66410(10) .25540(10) .87920(10) .0660(10)
O(2) .62440(10) .44520(10) .86220(10) .0950(10)
C(11) .72850(10) .2770(2) .9828(2) .0670(10)
C(12) .82750(10) .3183(2) .9636(2) .0650(10)
C(13) .88130(10) .2259(2) .90880(10) .0560(10)
C(14) .88650(10) .1120(2) .9734(2) .0690(10)
C(15) .78660(10) .0699(2) .9898(2) .0710(10)
C(16) .7336(2) .1629(2) 1.0427(2) .0760(10)
C(17) .98080(10) .2669(2) .8835(2) .0650(10)
C(18) .9687(2) .3800(2) .8187(2) .0960(10)
C(19) 1.0560(2) .2866(3) .9852(2) .1060(10)
C(20) 1.0193(2) .1738(3) .8144(2) .1080(10)
C(21) .55480(10) .3133(2) .7236(2) .0560(10)
C(22) .55430(10) .2004(2) .6816(2) .0570(10)
C(23) .49600(10) .1740(2) .5843(2) .0560(10)
C(24) .43630(10) .2578(2) .5247(2) .0560(10)
C(25) .43850(10) .3707(2) .5674(2) .0660(10)
C(26) .49630(10) .3976(2) .6649(2) .0640(10)
C(31) .37120(10) .2278(2) .4218(2) .0590(10)
C(32) .3503(2) .3075(2) .3366(2) .0750(10)
C(33) .2902(2) .2783(3) .2412(2) .0880(10)
C(34) .2489(2) .1697(3) .2277(2) .0880(10)
C(35) .2677(2) .0896(2) .3102(2) .0830(10)
C(36) .32810(10) .1176(2) .4062(2) .0670(10)
H(11) .7000 .3366 1.0210 ?
H(12A) .8682 .3385 1.0312 ?
H(12B) .8188 .3875 .9195 ?
H(13) .8400 .2097 .8406 ?
H(14A) .9263 .1256 1.0431 ?
H(14B) .9179 .0531 .9373 ?
H(15A) .7939 .0000 1.0330 ?
H(15B) .7478 .0512 .9207 ?
H(16A) .6686 .1374 1.0466 ?
H(16B) .7684 .1745 1.1151 ?
H(18A) 1.0308 .4049 .8037 ?
H(18B) .9238 .3684 .7519 ?
H(18C) .9436 .4388 .8607 ?
H(19A) 1.1168 .3112 .9668 ?
H(19B) 1.0325 .3462 1.0278 ?
H(19C) 1.0657 .2150 1.0258 ?
H(20) 1.0813 .1991 .7998 ?
H(20B) 1.0270 .1003 .8520 ?
H(20C) .9740 .1645 .7475 ?
H(22) .5952 .1415 .7214 ?
H(23) .4963 .0958 .5561 ?
H(25) .3988 .4303 .5271 ?
H(26) .4961 .4755 .6937 ?
H(32) .3791 .3841 .3463 ?
H(33) .2779 .3342 .1833 ?
H(34) .2064 .1502 .1609 ?
H(35) .2384 .0132 .3009 ?
H(36) .3418 .0617 .4640 ?
