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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/03/2000366.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_2000366
loop_
_publ_author_name
'Rambaud, J.'
'Pauvert, B.'
'Boussab, A.'
'Terol, A.'
'Chevallet, P.'
'Declercq, J.-P.'
_publ_section_title
;Structure of polymorph II of
 (1R,3S)-1,2,2-trimethyl-3-(4-methylthiobenzoyl)cyclopentanecarboxylic
 acid
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2174
_journal_page_last               2177
_journal_paper_doi               10.1107/S010827019200338X
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C17 H22 O3 S'
_chemical_formula_weight         306.407
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.327(5)
_cell_length_b                   19.277(8)
_cell_length_c                   6.361(2)
_cell_volume                     1634.2(10)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    1.77
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_F_000             656
_cod_data_source_file            al0533.cif
_cod_data_source_block           al0533a
_cod_original_cell_volume        1634.0(10)
_cod_original_formula_sum        'C17 H22 O3 S1'
_cod_database_code               2000366
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C(1) .1101(2) -.16150(10) .4009(4)
C(2) .0290(2) -.21860(10) .3403(4)
C(3) .1001(2) -.28090(10) .2811(4)
C(4) .1984(2) -.2490(2) .1968(6)
C(5) .1893(2) -.1705(2) .2307(5)
C(11) .0627(2) -.08980(10) .4000(5)
C(12) .1559(3) -.1754(2) .6171(5)
C(21) -.0336(2) -.1962(2) .1496(5)
C(22) -.0421(3) -.2347(2) .5213(5)
C(31) .0531(2) -.33110(10) .1256(4)
C(32) -.0240(2) -.38130(10) .1958(4)
C(33) -.0369(2) -.40400(10) .4021(4)
C(34) -.1076(2) -.45360(10) .4509(4)
C(35) -.1681(2) -.48290(10) .2962(4)
C(36) -.1574(2) -.4590(2) .0916(5)
C(37) -.0861(3) -.4098(2) .0425(5)
C(38) -.3193(3) -.5667(2) .1405(7)
S -.25250(10) -.54730(10) .37320(10)
O(1) .0766(2) -.32920(10) -.0595(3)
O(2) .0605(2) -.05580(10) .2300(3)
O(3) .0267(2) -.06620(10) .5688(3)
H(3) .109(3) -.3040(18) .418(6)
H(4) .253(3) -.2669(18) .286(5)
H(4A) .209(3) -.2625(18) .044(6)
H(5) .257(3) -.1518(17) .285(5)
H(5A) .165(3) -.1507(18) .090(6)
H(12) .216(3) -.1369(18) .646(6)
H(12A) .183(3) -.219(2) .618(6)
H(12B) .106(3) -.1717(19) .742(5)
H(21) .006(3) -.1864(19) .020(5)
H(21A) -.083(3) -.2350(18) .104(6)
H(21B) -.073(3) -.1559(19) .183(6)
H(22) -.102(3) -.2620(19) .459(5)
H(22A) -.006(3) -.2527(19) .646(6)
H(22B) -.076(3) -.195(2) .562(5)
H(33) .004(3) -.3890(19) .511(5)
H(34) -.117(3) -.4694(19) .578(6)
H(36) -.201(3) -.4770(19) -.006(6)
H(37) -.080(3) -.3900(17) -.098(6)
H(38) -.375(3) -.5958(19) .176(6)
H(38A) -.349(3) -.524(2) .094(6)
H(38B) -.275(3) -.5833(19) .016(6)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(5) C(1) C(2) 102.7(2)
C(11) C(1) C(2) 110.3(2)
C(11) C(1) C(5) 112.9(2)
C(12) C(1) C(2) 111.6(2)
C(12) C(1) C(5) 110.0(3)
C(12) C(1) C(11) 109.2(2)
C(3) C(2) C(1) 100.2(2)
C(21) C(2) C(1) 111.5(2)
C(21) C(2) C(3) 110.6(2)
C(22) C(2) C(1) 112.4(2)
C(22) C(2) C(3) 113.6(2)
C(22) C(2) C(21) 108.4(2)
C(4) C(3) C(2) 106.9(2)
C(31) C(3) C(2) 113.2(2)
C(31) C(3) C(4) 112.1(2)
C(5) C(4) C(3) 106.1(2)
C(4) C(5) C(1) 105.5(2)
O(2) C(11) C(1) 119.0(3)
O(3) C(11) C(1) 118.8(2)
O(3) C(11) O(2) 122.2(3)
C(32) C(31) C(3) 120.4(2)
O(1) C(31) C(3) 120.3(2)
O(1) C(31) C(32) 119.3(2)
C(33) C(32) C(31) 125.1(2)
C(37) C(32) C(31) 117.3(3)
C(37) C(32) C(33) 117.5(3)
C(34) C(33) C(32) 121.0(2)
C(35) C(34) C(33) 121.2(3)
C(36) C(35) C(34) 117.9(2)
S C(35) C(34) 117.6(2)
S C(35) C(36) 124.5(2)
C(37) C(36) C(35) 120.8(3)
C(36) C(37) C(32) 121.5(3)
C(38) S C(35) 103.9(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(2) C(1) 1.590(3)
C(5) C(1) 1.522(4)
C(11) C(1) 1.520(4)
C(12) C(1) 1.528(4)
C(3) C(2) 1.574(3)
C(21) C(2) 1.536(4)
C(22) C(2) 1.523(4)
C(4) C(3) 1.543(4)
C(31) C(3) 1.519(3)
C(5) C(4) 1.533(4)
O(2) C(11) 1.265(3)
O(3) C(11) 1.261(4)
C(32) C(31) 1.480(3)
O(1) C(31) 1.219(3)
C(33) C(32) 1.394(4)
C(37) C(32) 1.392(4)
C(34) C(33) 1.378(4)
C(35) C(34) 1.393(4)
C(36) C(35) 1.388(4)
S C(35) 1.745(3)
C(37) C(36) 1.380(4)
S C(38) 1.767(4)
