#------------------------------------------------------------------------------
#$Date: 2025-08-22 18:52:37 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301865 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/49/7224972.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_7224972
loop_
_publ_author_name
'Phukan, Nithi'
'Baruah, Jubaraj B.'
_publ_section_title
;
 Imine-tautomers of aminothiazole derivatives: intriguing aspects of
 chemical reactivities
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              3877
_journal_paper_doi               10.1039/C6CE00676K
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C11 H10 N4 O2 S2'
_chemical_formula_sum            'C11 H10 N4 O2 S2'
_chemical_formula_weight         294.35
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-04 deposited with the CCDC.
2016-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 112.834(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.0180(18)
_cell_length_b                   4.9616(2)
_cell_length_c                   23.5481(18)
_cell_measurement_reflns_used    1414
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.5612
_cell_measurement_theta_min      3.4156
_cell_volume                     2586.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            4565
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    0.415
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2324
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0900P)²+0.0078P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1398
_reflns_number_gt                1834
_reflns_number_total             2324
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00676k2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7224966--7224975.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7224972
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
S1 S 0.29343(3) -0.00903(13) 0.30818(3) 0.0464(3) Uani 1 1 d .
S2 S 0.24600(3) 0.11672(14) 0.40684(3) 0.0489(3) Uani 1 1 d .
N2 N 0.34485(10) 0.3718(4) 0.40294(10) 0.0411(5) Uani 1 1 d .
O1 O 0.54378(10) 1.2218(4) 0.61395(11) 0.0706(7) Uani 1 1 d .
N3 N 0.31856(11) 0.4667(4) 0.48438(10) 0.0403(5) Uani 1 1 d .
N1 N 0.37520(12) 0.3318(5) 0.32224(11) 0.0475(6) Uani 1 1 d .
O2 O 0.48629(12) 1.3435(5) 0.66033(12) 0.0873(9) Uani 1 1 d .
N4 N 0.49665(12) 1.2027(5) 0.62291(11) 0.0545(6) Uani 1 1 d .
C4 C 0.33948(12) 0.2513(5) 0.35041(12) 0.0384(6) Uani 1 1 d .
C6 C 0.36465(11) 0.6500(5) 0.51583(11) 0.0367(6) Uani 1 1 d .
C5 C 0.30715(12) 0.3251(5) 0.43065(12) 0.0378(6) Uani 1 1 d .
C9 C 0.45112(12) 1.0127(5) 0.58576(12) 0.0417(6) Uani 1 1 d .
C8 C 0.39556(13) 1.0113(5) 0.59060(12) 0.0437(7) Uani 1 1 d .
H8 H 0.3874 1.1306 0.6169 0.052 Uiso 1 1 calc R
C7 C 0.35228(12) 0.8289(5) 0.55556(12) 0.0410(6) Uani 1 1 d .
H7 H 0.3147 0.8249 0.5584 0.049 Uiso 1 1 calc R
C2 C 0.36889(14) 0.2019(6) 0.26791(13) 0.0529(7) Uani 1 1 d .
C3 C 0.32691(14) 0.0094(6) 0.25492(14) 0.0539(8) Uani 1 1 d .
H3 H 0.3167 -0.1032 0.2208 0.065 Uiso 1 1 calc R
C11 C 0.42091(12) 0.6587(5) 0.51132(13) 0.0449(7) Uani 1 1 d .
H11 H 0.4292 0.5433 0.4845 0.054 Uiso 1 1 calc R
C10 C 0.46415(13) 0.8388(5) 0.54680(13) 0.0466(7) Uani 1 1 d .
H10 H 0.5019 0.8432 0.5445 0.056 Uiso 1 1 calc R
C1 C 0.40707(18) 0.2893(8) 0.23388(17) 0.0891(13) Uani 1 1 d .
H1A H 0.4464 0.2093 0.2526 0.134 Uiso 1 1 calc R
H1B H 0.4108 0.4820 0.2355 0.134 Uiso 1 1 calc R
H1C H 0.3885 0.2324 0.1917 0.134 Uiso 1 1 calc R
H3A H 0.2935(12) 0.436(5) 0.4983(13) 0.039(8) Uiso 1 1 d .
H1 H 0.3937(13) 0.447(5) 0.3360(14) 0.041(9) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C3 S1 C4 90.21(13)
C5 N2 C4 122.6(2)
C5 N3 C6 130.6(2)
C4 N1 C2 117.3(2)
O2 N4 O1 122.4(2)
O2 N4 C9 119.3(3)
O1 N4 C9 118.3(2)
N1 C4 N2 118.5(2)
N1 C4 S1 109.10(19)
N2 C4 S1 132.4(2)
C11 C6 N3 124.7(2)
C11 C6 C7 119.6(2)
N3 C6 C7 115.8(2)
N2 C5 N3 115.6(2)
N2 C5 S2 127.6(2)
N3 C5 S2 116.77(19)
C10 C9 C8 121.8(2)
C10 C9 N4 119.6(3)
C8 C9 N4 118.6(2)
C9 C8 C7 118.7(2)
C8 C7 C6 120.5(2)
C3 C2 N1 110.2(3)
C3 C2 C1 130.5(3)
N1 C2 C1 119.3(3)
C2 C3 S1 113.1(2)
C10 C11 C6 119.8(2)
C11 C10 C9 119.7(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S1 C3 1.735(3)
S1 C4 1.740(3)
S2 C5 1.703(3)
N2 C5 1.326(3)
N2 C4 1.334(3)
O1 N4 1.233(3)
N3 C5 1.379(3)
N3 C6 1.402(3)
N1 C4 1.333(3)
N1 C2 1.387(3)
O2 N4 1.223(3)
N4 C9 1.452(3)
C6 C11 1.397(4)
C6 C7 1.403(3)
C9 C10 1.381(4)
C9 C8 1.383(4)
C8 C7 1.384(4)
C2 C3 1.335(4)
C2 C1 1.497(4)
C11 C10 1.379(4)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 127074563
