(<i>Z</i>)-<i>N</i>-[3-(4-Bromobenzoyl)-1,3-thiazolidin-2-ylidene]cyanamide
Li, Jiu-Ming; Yong, Jian-Ping; Huang, Feng-lan; Sun, Li-mei; Xu, Ling; Acta Crystallographica Section E 66 (2010) o3206–; doi:10.1107/S1600536810046520

data_2228385
_publ_section_title
;
 (<i>Z</i>)-<i>N</i>-[3-(4-Bromobenzoyl)-1,3-thiazolidin-2-ylidene]cyanamide
;
_journal_coeditor_code           HG2746
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3206
_journal_paper_doi               10.1107/S1600536810046520
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C11 H8 Br N3 O S'
_chemical_formula_moiety         'C11 H8 Br N3 O S'
_chemical_formula_sum            'C11 H8 Br N3 O S'
_chemical_formula_weight         310.17
_chemical_name_systematic
;
(<i>Z</i>)-<i>N</i>-[3-(4-Bromobenzoyl)-1,3-thiazolidin-2-ylidene]cyanamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.91(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.579(3)
_cell_length_b                   5.6471(11)
_cell_length_c                   13.611(3)
_cell_measurement_reflns_used    3665
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4849
_cell_measurement_theta_min      1.3334
_cell_volume                     1173.8(5)
_computing_cell_refinement       'CrystalClear (Rigaku, 2007)'
_computing_data_collection       'CrystalClear (Rigaku, 2007)'
_computing_data_reduction        'CrystalClear (Rigaku, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Mercury CCD/AFC'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8232
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.33
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.665
_exptl_absorpt_correction_T_max  0.8101
_exptl_absorpt_correction_T_min  0.4610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2007)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.346
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.280
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.280
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0540P)^2^+0.4370P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1082
_reflns_number_gt                1960
_reflns_number_total             2067
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hg2746.cif
_cod_data_source_block           I
_cod_original_cell_volume        1173.9(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228385
_cod_database_fobs_code          2228385