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#$Date: 2025-08-19 01:52:38 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/20/2002052.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_2002052
loop_
_publ_author_name
'Shin, W.'
'Chae, C. H.'
_publ_section_title
;
 Structure of 3-benzyl-5-(2-hydroxyethyl)-4-methyl-1,3-thiazolium
 chloride
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              68
_journal_page_last               70
_journal_paper_doi               10.1107/S0108270192005638
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C13 H16 N1 O1 S1,Cl1'
_chemical_formula_sum            'C13 H16 Cl N O S'
_chemical_formula_weight         269.79
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                73.870(10)
_cell_angle_beta                 74.470(10)
_cell_angle_gamma                87.790(10)
_cell_formula_units_Z            2
_cell_length_a                   6.9540(10)
_cell_length_b                   9.0490(10)
_cell_length_c                   11.541(2)
_cell_volume                     671.67(18)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    3.85
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_F_000             284
_cod_data_source_file            hh1001.cif
_cod_data_source_block           hh1001_structure_1_of_1
_cod_depositor_comments
;
 Changing the space group from 'P 1' to '-P 1' after consulting the original
 publication.

 Antanas Vaitkus,
 2017-09-12
;
_cod_original_cell_volume        671.70(10)
_cod_original_sg_symbol_Hall     'P 1'
_cod_original_sg_symbol_H-M      'P 1'
_cod_original_formula_sum        'C13 H16 Cl1 N1 O1 S1'
_cod_database_code               2002052
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cl 0.09490(10) .71490(10) .86240(10) .044
S(1) .31970(10) .72980(10) .06720(10) .039
C(2) .2793(4) .5379(3) .1093(2) .037
N(3) .3696(3) .4657(2) .1952(2) .033
C(4) .4760(4) .5635(3) .2322(2) .033
C(4a) .5909(5) .4998(4) .3262(3) .049
C(5) .4612(4) .7129(3) .1714(2) 0.36
C(5a) .5608(4) .8525(3) .1804(3) .042
C(5b) .7690(4) .8841(4) .0932(3) .046
O(5c) .7612(3) .9119(3) -.0317(2) .050
C(35') .3530(4) .2966(3) .2477(3) .038
C(1') -.0455(6) .2691(5) .5512(4) .070
C(2') .0064(6) .1393(4) .6284(3) .061
C(3') .1678(6) .0613(4) .5845(3) .063
C(4') .2816(5) .1150(4) .4613(3) .050
C(5') .2321(4) .2460(3) .3815(2) .036
C(6') .0652(5) .3220(4) .4280(3) .052
H(2) .200(4) .487(3) .076(3) .030(10)
H(4a1) .518(6) .430(5) .396(4) .070(10)
H(4a2) .683(7) .434(5) .301(4) .080(10)
H(4a3) .657(6) .583(4) .354(4) .070(10)
H(5a1) .565(4) .836(3) .267(3) .020(10)
H(5a2) .478(5) .940(4) .163(3) .050(10)
H(5b1) .846(5) .794(4) .113(3) .050(10)
H(5b2) .823(5) .972(4) .106(3) .040(10)
H(5c) .844(6) .864(4) -.063(3) .050(10)
H(351) .286(4) .257(3) .196(3) .040(10)
H(352) .489(5) .257(4) .239(3) .050(10)
H(1') -.173(9) .311(6) .582(5) .12(2)
H(2') -.062(6) .111(4) .709(4) .060(10)
H(3') .208(6) -.028(5) .637(4) .080(10)
H(4') .393(5) .058(4) .430(3) .050(10)
H(6') .042(5) .401(5) .376(4) .060(10)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
H(2) C(2) S(1) 124(2)
H(4a1) C(4a) C(4) 113(3)
H(4a2) C(4a) H(4a1) 96(4)
H(4a3) C(4a) H(4a1) 108(4)
H(5a1) C(5a) C(5) 108(2)
H(5a2) C(5a) C(5) 109(2)
H(5a2) C(5a) H(5a1) 106(2)
H(5b1) C(5b) O(5y) 108(2)
H(5b2) C(5b) O(5y) 111(2)
H(5c) O(5c) C(5b) 107(3)
H(351) C(35') C(5') 109(2)
H(352) C(35') C(5') 111(2)
H(1') C(1') C(2') 117(3)
H(2') C(2') C(1') 119(2)
H(3') C(3') C(2') 121(3)
H(4') C(4') C(3') 120(2)
H(6') C(6') C(1') 125(3)
N(3) C(2) S(1) 112.4(2)
C(4) C(5) S(1) 111.1(2)
C(5) S(1) C(2) 91.10(10)
C(5) C(4) C(4a) 127.8(3)
C(5a) C(5) C(4) 128.0(2)
O(5c) C(5b) C(5a) 110.0(2)
C(35') N(3) C(4) 124.1(2)
C(4') C(3') C(2') 119.9(3)
C(5') C(35') N(3) 113.1(2)
C(5') C(6') C(1') 120.7(3)
C(6') C(5') C(35') 122.5(2)
H(2) C(2) N(3) 123(2)
H(4a2) C(4a) C(4) 112(3)
H(4a3) C(4a) C(4) 115(2)
H(4a3) C(4a) H(4a2) 111(4)
H(5a1) C(5a) C(5b) 110(2)
H(5a2) C(5b) C(5b) 111(2)
H(5b1) C(5b) C(5a) 109(2)
H(5b2) C(5b) C(5a) 107(2)
H(5b2) C(5b) H(5b1) 112(3)
H(351) C(35') N(3) 106(2)
H(352) C(35') N(3) 109(2)
H(3521) C(35') H(351) 109(3)
H(1') C(1') C(6') 122(3)
H(2') C(2') C(3') 121(2)
H(3') C(3') C(4') 119(3)
H(4') C(4') C(5') 119(2)
H(6') C(6') C(5') 114(3)
C(4) N(3) C(2) 113.9(2)
C(4a) C(4) N(3) 120.6(2)
C(5) C(4) N(3) 111.6(2)
C(5a) C(5) S(1) 120.8(2)
C(5b) C(5a) C(5) 111.8(2)
C(35') N(3) C(2) 122.0(2)
C(3') C(2') C(1') 120.2(3)
C(4') C(5') C(35') 119.5(2)
C(5') C(4') C(3') 121.0(3)
C(6') C(1') C(2') 120.3(4)
C(6') C(5') C(4') 118.0(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(2) H(2) 0.95(3)
C(4a) H(4a2) 0.91(4)
C(5a) H(5a1) 0.98(3)
C(5b) H(5b1) 0.96(3)
O(5c) H(5c) 0.78(3)
C(35') H(352) 0.99(3)
C(2') H(2') 0.89(4)
C(4') H(4') 0.96(3)
S(1) C(2) 1.681(3)
C(2) N(3) 1.321(3)
N(3) C(35') 1.477(3)
C(4) C(5) 1.353(3)
C(5a) C(5b) 1.511(4)
C(35') C(5') 1.498(4)
C(1') C(6') 1.381(5)
C(3') C(4') 1.388(5)
C(5') C(6') 1.385(4)
C(4a) H(4a1) 0.91(4)
C(4a) H(4a3) 1.06(4)
C(5a) H(5a2) 0.97(3)
C(5b) H(5b2) 0.96(3)
C(35') H(351) 0.99(3)
C(1') H(1') 0.97(6)
C(3') H(3') 0.95(4)
C(6') H(6') 0.83(4)
S(1) C(5) 1.720(3)
N(3) C(4) 1.394(3)
C(4) C(4a) 1.493(4)
C(5) C(5a) 1.505(4)
C(5b) O(5c) 1.408(4)
C(1') C(2') 1.364(5)
C(2') C(3') 1.359(5)
C(4') C(5') 1.380(4)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 2833352
