Crystal structures of <i>N</i>-[(4-phenylthiazol-2-yl)carbamothioyl]benzamide and <i>N</i>-{[4-(4-bromophenyl)thiazol-2-yl]carbamothioyl}benzamide from synchrotron X-ray diffraction
Gantimurova, Ekaterina S.; Bunev, Alexander S.; Talina, Kristina Yu.; Ostapenko, Gennady I.; Dorovatovskii, Pavel V.; Lobanov, Nikolai N.; Khrustalev, Victor N.; Acta Crystallographica Section E 72 (2016) 1343–1347; doi:10.1107/S2056989016013396

data_2241828
_publ_section_title
;
 Crystal structures of
 <i>N</i>-[(4-phenylthiazol-2-yl)carbamothioyl]benzamide and
 <i>N</i>-{[4-(4-bromophenyl)thiazol-2-yl]carbamothioyl}benzamide from
 synchrotron X-ray diffraction
;
_journal_coeditor_code           HB7611
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1343
_journal_page_last               1347
_journal_paper_doi               10.1107/S2056989016013396
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C17 H13 N3 O S2'
_chemical_formula_moiety         'C17 H13 N3 O S2'
_chemical_formula_sum            'C17 H13 N3 O S2'
_chemical_formula_weight         339.42
_chemical_name_systematic
;
<i>N</i>-[(4-Phenylthiazol-2-yl)carbamothioyl]benzamide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 105.32(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.901(3)
_cell_length_b                   5.5160(11)
_cell_length_c                   23.143(5)
_cell_measurement_reflns_used    600
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.0
_cell_measurement_theta_min      2.4
_cell_volume                     1588.4(6)
_computing_cell_refinement
;
<i>i</i>Mosflm (Battye <i>et al.</i>, 2011)
;
_computing_data_collection
;
<i>Automar</i> (MarXperts, 2015)
;
_computing_data_reduction
;
<i>i</i>Mosflm (Battye <i>et al.</i>, 2011)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'MAR CCD'
_diffrn_measurement_method       '\f scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.96990
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            26393
_diffrn_reflns_theta_full        35.587
_diffrn_reflns_theta_max         38.535
_diffrn_reflns_theta_min         2.234
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SCALA; Evans, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_description       prism
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.318
_refine_ls_extinction_coef       0.0035(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3395
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0566P)^2^+0.566P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0953
_reflns_number_gt                2899
_reflns_number_total             3395
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7611sup1.cif
_cod_data_source_block           I
_cod_database_code               2241828
_cod_database_fobs_code          2241828
_shelx_estimated_absorpt_t_min   0.881
_shelx_estimated_absorpt_t_max   0.958
_shelx_hkl_checksum              47312
_shelx_res_checksum              17058
_shelxl_version_number           2014/6