#------------------------------------------------------------------------------
#$Date: 2013-12-28 13:58:47 +0000 (Sat, 28 Dec 2013) $
#$Revision: 91933 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/02/2000236.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_2000236
loop_
_publ_author_name
'Declercq, J.-P.'
'Feneau-Dupont, J.'
'Huart, C.'
'Nemery, I.'
_publ_section_title
;Structures of
 (2<i>S</i>,3<i>R</i>)-<i>exo</i>-1,7,7-trimethyl-3-propylsulfonylbicyclo[2.2.1]heptan-2-ol
 (I) and
 (2<i>S</i>,3<i>R</i>)-<i>exo</i>-1,3,7,7-tetramethyl-3-propylsulfonylbicyclo[2.2.1]heptan-2-ol(II)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2234
_journal_page_last               2236
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C13 H24 O3 S'
_chemical_formula_weight         260.4
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   11.737(2)
_cell_length_b                   21.244(4)
_cell_length_c                   22.932(3)
_cell_volume                     5717.9(16)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    1.923
_exptl_crystal_density_diffrn    1.21
_exptl_crystal_F_000             2272
_[local]_cod_data_source_file    ha0034.cif
_[local]_cod_data_source_block   ha0034a
_[local]_cod_chemical_formula_sum_orig 'C13 H24 O3 S1'
_cod_original_cell_volume        5117.9(1.4)
_cod_database_code               2000236
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1A .9858(8) .5316(5) .1229(4)
C2A .9601(7) .5222(4) .1890(4)
C3A .8337(7) .5457(4) .1923(3)
C4A .8008(8) .5552(4) .1266(4)
C5A .8533(8) .6186(4) .1119(4)
C6A .9824(8) .6031(5) .1130(5)
C7A .8776(8) .5086(5) .0924(4)
C8A 1.1006(8) .5023(5) .1048(5)
C9A .8464(12) .4406(4) .1005(5)
C10A .8776(11) .5210(6) .0267(4)
S11A .7312(2) .50450(10) .23480(10)
O12A .7053(7) .4431(3) .2143(3)
O13A .6338(5) .5464(3) .2400(3)
C14A .7963(8) .5009(5) .3047(4)
C15A .7175(13) .4673(11) .3478(5)
C16A .764(2) .4366(8) .3924(8)
O17A .9713(5) .4587(3) .2097(3)
C1B .5141(9) .6913(4) .0811(4)
C2B .5364(8) .6734(5) .1450(4)
C3B .4796(7) .7312(4) .1770(4)
C4B .4157(9) .7676(4) .1278(4)
C5B .5137(11) .8052(5) .0981(5)
C6B .5842(10) .7527(6) .0704(5)
C7B .3891(8) .7171(5) .0813(4)
C8B .5412(11) .6394(6) .0385(4)
C9B .2973(9) .6699(5) .0981(4)
C10B .3543(11) .7463(6) .0221(5)
S11B .4034(2) .71610(10) .24250(10)
O12B .4767(5) .6784(3) .2794(3)
O13B .2909(5) .6911(3) .2326(3)
C14B .3900(10) .7935(4) .2726(4)
C15B .3450(10) .7903(5) .3363(5)
C16B .2156(10) .7863(6) .3398(5)
O17B .4888(6) .6146(3) .1608(3)
C1C .2824(8) .5556(4) .3756(4)
C2C .3261(8) .5455(4) .3117(4)
C3C .3514(7) .4735(4) .3143(4)
C4C .2994(8) .4503(4) .3720(4)
C5C .3903(9) .4696(5) .4169(5)
C6C .3866(10) .5419(5) .4150(4)
C7C .2045(8) .4979(4) .3850(4)
C8C .2298(11) .6215(4) .3836(5)
C9C .1002(8) .4927(5) .3454(5)
C10C .1618(10) .4929(6) .4487(4)
S11C .3196(2) .42730(10) .25040(10)
O12C .2011(5) .4272(3) .2338(3)
O13C .3685(6) .3664(3) .2618(3)
C14C .3985(9) .4636(5) .1931(4)
C15C .4012(10) .4258(5) .1395(4)
C16C .4734(13) .4548(6) .0930(4)
O17C .2518(6) .5628(3) .2663(3)
C1D .2882(8) .2108(5) .0708(4)
C2D .3071(8) .2098(4) .1366(4)
C3D .2038(7) .2470(4) .1593(4)
C4D .1250(7) .2530(4) .1044(4)
C5D .1793(9) .3084(5) .0723(4)
C6D .2982(9) .2817(4) .0532(4)
C7D .1568(9) .1974(5) .0645(5)
C8D .3699(11) .1676(5) .0362(6)
C9D .1156(10) .1332(5) .0848(6)
C10D .1141(12) .2041(7) .0011(5)
S11D .1426(2) .21800(10) .22510(10)
O12D .2323(8) .2088(4) .2667(3)
O13D .0657(7) .1660(4) .2170(4)
C14D .0604(10) .2841(5) .2488(5)
C15D -.0070(16) .2701(9) .3031(7)
C16D -.021(3) .3018(11) .3411(12)
O17D .3174(6) .1466(3) .1583(3)
_journal_paper_doi 10.1107/S0108270191002226