2,4-Dichloro-<i>N</i>-(1,3-thiazol-2-yl)benzamide
Saeed, Sohail; Rashid, Naghmana; Wong, Wing-Tak; Acta Crystallographica Section E 66 (2010) o3078–; doi:10.1107/S1600536810044193

data_2228409
_publ_section_title
;
 2,4-Dichloro-<i>N</i>-(1,3-thiazol-2-yl)benzamide
;
_journal_coeditor_code           IM2236
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3078
_journal_paper_doi               10.1107/S1600536810044193
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C10 H6 Cl2 N2 O S'
_chemical_formula_moiety         'C10 H6 Cl2 N2 O S'
_chemical_formula_sum            'C10 H6 Cl2 N2 O S'
_chemical_formula_weight         273.13
_chemical_melting_point          487
_chemical_name_systematic
;
2,4-Dichloro-<i>N</i>-(1,3-thiazol-2-yl)benzamide
;
_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                 101.578(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.054(3)
_cell_length_b                   13.063(3)
_cell_length_c                   6.2880(14)
_cell_measurement_reflns_used    6065
_cell_measurement_temperature    304(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.15
_cell_volume                     1130.9(4)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction
;
SAINT (Bruker, 2006) and
CrystalStructure (Rigaku/MSC, 2006)
;
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'SHELX97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      304(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_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  0.0137
_diffrn_reflns_av_sigmaI/netI    0.0141
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            5906
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  0.9503
_exptl_absorpt_correction_T_min  0.7675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         1993
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0287
_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/[\s^2^(Fo^2^)+(0.0375P)^2^+0.4293P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                1820
_reflns_number_total             1993
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2236.cif
_cod_data_source_block           I
_cod_original_cell_volume        1130.8(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228409
_cod_database_fobs_code          2228409