<i>N</i>-(5-Chloro-1,3-thiazol-2-yl)-2,4-difluorobenzamide
Liu, Xi-Wang; Li, Jian-Yong; Zhang, Han; Yang, Ya-Jun; Zhang, Ji-Yu; Acta Crystallographica Section E 68 (2012) o1857–; doi:10.1107/S1600536812022477

data_2235210
_publ_section_title
;
 <i>N</i>-(5-Chloro-1,3-thiazol-2-yl)-2,4-difluorobenzamide
;
_journal_coeditor_code           RK2350
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1857
_journal_paper_doi               10.1107/S1600536812022477
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C10 H5 Cl F2 N2 O S'
_chemical_formula_moiety         'C10 H5 Cl F2 N2 O S'
_chemical_formula_sum            'C10 H5 Cl F2 N2 O S'
_chemical_formula_weight         274.68
_chemical_melting_point_gt       428
_chemical_melting_point_lt       429
_chemical_name_systematic
;
<i>N</i>-(5-Chloro-1,3-thiazol-2-yl)-2,4-difluorobenzamide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                101.669(3)
_cell_angle_beta                 98.277(3)
_cell_angle_gamma                111.796(3)
_cell_formula_units_Z            2
_cell_length_a                   6.929(2)
_cell_length_b                   7.330(2)
_cell_length_c                   12.179(4)
_cell_measurement_reflns_used    2870
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      3.12
_cell_volume                     545.9(3)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2008)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2008)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2008)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f- and \w-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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3930
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_T_max  0.8656
_exptl_absorpt_correction_T_min  0.8306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.249
_refine_diff_density_min         -0.330
_refine_ls_extinction_coef       0.53(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     '<i>SHELXL97</i> (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1998
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0466
_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^)+(0.0689P)^2^+0.4949P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1358
_reflns_number_gt                1693
_reflns_number_total             1998
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2350.cif
_cod_data_source_block           I
_cod_database_code               2235210
_cod_database_fobs_code          2235210