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#$Date: 2025-08-19 11:01:59 +0100 (Tue, 19 Aug 2025) $
#$Revision: 301802 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/13/2101377.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_2101377
loop_
_publ_author_name
'Iwasaki, F.'
'Sakuratani, M.'
'Kaneko, H.'
'Yasui, M.'
'Kamiya, N.'
'Iwasaki, H.'
_publ_section_title
;
 Structure determination of organic compounds using an in-laboratory
 rapid X-ray measurement system -- comparison with structures
 determined by a four-circle diffractometer
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1028
_journal_page_last               1035
_journal_paper_doi               10.1107/S0108768195006914
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C20 H22 S3'
_chemical_formula_weight         358.59
_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                 100.91(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.520(2)
_cell_length_b                   12.434(2)
_cell_length_c                   18.790(3)
_cell_volume                     1954.7(6)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.361
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_meas      1.220
_cod_data_source_file            as0654.cif
_cod_database_code               2101377
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S(1) .26342(17) .10524(9) .36305(6)
S(2) .2382(2) -.08948(10) .26282(7)
S(3) .3276(3) .31244(11) .31313(8)
C(1) .2371(5) -.0316(3) .3388(2)
C(2) .2914(6) .1878(3) .2908(2)
C(11) .2144(5) -.0915(3) .4055(2)
C(12) .0617(5) -.1002(3) .4224(2)
C(13) .0472(6) -.1583(4) .4831(2)
C(14) .1716(6) -.2082(3) .5268(2)
C(15) .3207(6) -.1977(3) .5095(2)
C(16) .3470(6) -.1396(3) .4496(2)
C(17) -.0841(6) -.0520(4) .3753(3)
C(18) .1458(8) -.2753(5) .5911(2)
C(19) .5127(7) -.1299(4) .4345(3)
C(21) .2883(5) .1464(3) .2165(2)
C(22) .4315(5) .1175(3) .1954(2)
C(23) .4244(6) .0854(4) .1254(2)
C(24) .2840(6) .0812(4) .0749(2)
C(25) .1451(6) .1083(4) .0980(2)
C(26) .1421(5) .1407(3) .1679(2)
C(27) .5892(7) .1131(5) .2480(3)
C(28) .2794(8) .0445(5) -.0021(3)
C(29) -.0151(7) .1632(5) .1896(3)
H(13) -.048(4) -.164(3) .492(2)
H(15) .418(5) -.229(3) .539(2)
H(171) -.123(6) -.104(4) .333(3)
H(172) -.077(7) -.004(5) .359(3)
H(173) -.150(7) -.052(5) .400(3)
H(181) .154(6) -.246(4) .620(3)
H(182) .249(7) -.317(5) .614(3)
H(183) .039(9) -.325(6) .596(4)
H(191) .539(6) -.065(4) .426(2)
H(192) .512(4) -.151(3) .394(2)
H(193) .588(7) -.162(4) .483(3)
H(23) .504(5) .069(3) .108(2)
H(25) .054(4) .106(3) .067(2)
H(271) .602(6) .183(4) .267(2)
H(272) .586(5) .085(4) .291(2)
H(273) .670(8) .117(5) .216(3)
H(281) .170(7) .060(5) -.032(3)
H(282) .299(9) -.044(6) -.004(4)
H(283) .330(8) .088(5) -.021(3)
H(291) -.119(8) .146(5) .139(3)
H(292) -.031(5) .112(3) .219(2)
H(293) .001(5) .214(3) .219(2)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(1) S(1) C(2) 113.2(2)
S(1) C(1) S(2) 130.0(3)
S(1) C(1) C(11) 107.0(3)
S(2) C(1) C(11) 123.1(4)
S(1) C(2) S(3) 114.0(3)
S(1) C(2) C(21) 123.0(4)
S(3) C(2) C(21) 123.0(4)
C(1) C(11) C(12) 120.0(4)
C(1) C(11) C(16) 119.2(4)
C(12) C(11) C(16) 120.8(4)
C(11) C(12) C(13) 117.5(4)
C(11) C(12) C(17) 122.3(4)
C(13) C(12) C(17) 120.2(4)
C(12) C(13) C(14) 124.0(5)
C(13) C(14) C(15) 117.5(5)
C(13) C(14) C(18) 121.2(5)
C(15) C(14) C(18) 121.3(5)
C(14) C(15) C(16) 122.5(5)
C(11) C(16) C(15) 117.7(4)
C(11) C(16) C(19) 122.5(4)
C(15) C(16) C(19) 119.8(4)
C(2) C(21) C(22) 119.7(4)
C(2) C(21) C(26) 119.1(4)
C(22) C(21) C(26) 121.2(4)
C(21) C(22) C(23) 117.8(4)
C(21) C(22) C(27) 122.6(4)
C(23) C(22) C(27) 119.4(4)
C(22) C(23) C(24) 123.2(5)
C(23) C(24) C(25) 117.3(5)
C(23) C(24) C(28) 122.1(5)
C(25) C(24) C(28) 120.5(5)
C(24) C(25) C(26) 122.9(5)
C(21) C(26) C(25) 117.5(4)
C(21) C(26) C(29) 123.0(4)
C(25) C(26) C(29) 119.5(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S(1) C(1) 1.765(4)
S(1) C(2) 1.754(5)
S(2) C(1) 1.600(4)
S(3) C(2) 1.620(4)
C(1) C(11) 1.502(6)
C(2) C(21) 1.483(6)
C(11) C(12) 1.400(7)
C(11) C(16) 1.402(6)
C(12) C(13) 1.375(6)
C(12) C(17) 1.506(6)
C(13) C(14) 1.362(6)
C(14) C(15) 1.376(7)
C(14) C(18) 1.518(7)
C(15) C(16) 1.392(6)
C(16) C(19) 1.496(8)
C(21) C(22) 1.399(7)
C(21) C(26) 1.400(6)
C(22) C(23) 1.365(6)
C(22) C(27) 1.511(7)
C(23) C(24) 1.379(6)
C(24) C(25) 1.377(7)
C(24) C(28) 1.510(7)
C(25) C(26) 1.379(6)
C(26) C(29) 1.498(8)
C(13) H(13) 0.86(4)
C(15) H(15) 0.99(4)
C(15) H(15) 0.99(4)
C(17) H(171) 1.03(5)
C(17) H(172) 0.68(6)
C(17) H(173) 0.79(7)
C(18) H(181) 0.65(5)
C(18) H(182) 1.04(6)
C(18) H(183) 1.12(8)
C(19) H(191) 0.86(5)
C(19) H(192) 0.80(4)
C(19) H(193) 1.09(5)
C(23) H(23) 0.84(4)
C(25) H(25) 0.88(3)
C(27) H(271) 0.94(5)
C(27) H(272) 0.88(4)
C(27) H(273) 1.00(7)
C(28) H(281) 1.01(6)
C(28) H(282) 1.11(7)
C(28) H(283) 0.81(7)
C(29) H(291) 1.19(6)
C(29) H(292) 0.87(5)
C(29) H(293) 0.83(4)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 12761863