#------------------------------------------------------------------------------
#$Date: 2025-08-23 01:36:08 +0200 (Sat 23 de Aug de 2025) $
#$Revision: 301880 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/03/8100351.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8100351
loop_
_publ_author_name
'Baysen, Fatma'
'Yaǧbasan, Rahmi'
'Kendi, Engin'
'Aslantaş, Mehmet'
'Çakir, B.'
'Önkol, T.'
_publ_section_title
;
Crystal structure of 4-(2-oxobenzothiazolin-3-yl)butanoic acid, C₁₁H₁₁NO₃S
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              175
_journal_page_last               176
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C11 H11 N O3 S'
_chemical_formula_structural     'C11 H11 N1 O3 S1'
_chemical_formula_sum            'C11 H11 N O3 S'
_chemical_formula_weight         237.27
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                83.893(13)
_cell_angle_beta                 85.737(11)
_cell_angle_gamma                71.157(14)
_cell_formula_units_Z            2
_cell_length_a                   7.2402(12)
_cell_length_b                   7.4952(15)
_cell_length_c                   10.4268(13)
_cell_measurement_temperature    293(2)
_cell_volume                     531.98(15)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.481
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C11 H11 N1 O3 S1'
_cod_database_code               8100351
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S S 0.32516(6) 0.16590(7) 0.85628(5) 0.04085(17) Uani 1 d . . .
O2 O -0.3456(2) 0.0043(2) 0.61710(13) 0.0470(4) Uani 1 d . . .
H2 H -0.4244 -0.0414 0.5929 0.070 Uiso 1 calc R . .
O3 O -0.3910(2) 0.1564(2) 0.42102(12) 0.0447(3) Uani 1 d . . .
O1 O 0.2322(2) 0.3345(2) 0.62114(13) 0.0514(4) Uani 1 d . . .
N N -0.0148(2) 0.3698(2) 0.77853(13) 0.0311(3) Uani 1 d . . .
C6 C -0.0443(2) 0.3184(2) 0.90909(16) 0.0292(4) Uani 1 d . . .
C1 C 0.1269(2) 0.2062(2) 0.96729(17) 0.0316(4) Uani 1 d . . .
C11 C -0.3165(3) 0.1242(3) 0.53031(17) 0.0344(4) Uani 1 d . . .
C8 C -0.1711(3) 0.4898(2) 0.69661(18) 0.0346(4) Uani 1 d . . .
H8A H -0.1139 0.5419 0.6207 0.041 Uiso 1 calc R . .
H8B H -0.2521 0.5945 0.7436 0.041 Uiso 1 calc R . .
C5 C -0.2193(3) 0.3681(3) 0.98089(18) 0.0386(4) Uani 1 d . . .
H5 H -0.3345 0.4424 0.9429 0.046 Uiso 1 calc R . .
C4 C -0.2187(3) 0.3048(3) 1.11037(19) 0.0445(5) Uani 1 d . . .
H4 H -0.3352 0.3370 1.1597 0.053 Uiso 1 calc R . .
C9 C -0.2984(2) 0.3820(3) 0.65445(18) 0.0351(4) Uani 1 d . . .
H9A H -0.4118 0.4711 0.6134 0.042 Uiso 1 calc R . .
H9B H -0.3442 0.3186 0.7301 0.042 Uiso 1 calc R . .
C10 C -0.1901(3) 0.2362(3) 0.56114(19) 0.0402(4) Uani 1 d . . .
H10A H -0.1531 0.2997 0.4823 0.048 Uiso 1 calc R . .
H10B H -0.0717 0.1516 0.5994 0.048 Uiso 1 calc R . .
C7 C 0.1740(3) 0.3046(3) 0.73095(17) 0.0351(4) Uani 1 d . . .
C2 C 0.1258(3) 0.1438(3) 1.09688(18) 0.0401(4) Uani 1 d . . .
H2A H 0.2404 0.0690 1.1354 0.048 Uiso 1 calc R . .
C3 C -0.0487(3) 0.1949(3) 1.16779(18) 0.0447(5) Uani 1 d . . .
H3 H -0.0519 0.1549 1.2552 0.054 Uiso 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S C1 1.7431(18) . yes
S C7 1.7821(19) . yes
O2 C11 1.262(2) . yes
O3 C11 1.263(2) . yes
O1 C7 1.214(2) . yes
N C7 1.368(2) . yes
N C6 1.395(2) . yes
N C8 1.464(2) . yes
C6 C5 1.385(2) . yes
C6 C1 1.394(2) . yes
C1 C2 1.382(3) . yes
C11 C10 1.498(2) . yes
C8 C9 1.520(2) . yes
C5 C4 1.382(3) . yes
C4 C3 1.379(3) . yes
C9 C10 1.522(3) . yes
C2 C3 1.378(3) . yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 4411040
2 PubChem 5242333
