Crystal structure of 2-fluoro-<i>N</i>-(1,3-thiazol-2-yl)benzamide
Moreno-Fuquen, Rodolfo; Castillo, Juan C.; Becerra, Diana; Camargo, Hernando; Henao, José A.; Acta Crystallographica Section E 71 (2015) o882–o883; doi:10.1107/S2056989015019192

data_2241245
_publ_section_title
;
 Crystal structure of 2-fluoro-<i>N</i>-(1,3-thiazol-2-yl)benzamide
;
_journal_coeditor_code           HB7520
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o882
_journal_page_last               o883
_journal_paper_doi               10.1107/S2056989015019192
_journal_volume                  71
_journal_year                    2015
_chemical_formula_moiety         'C10 H7 F N2 O S'
_chemical_formula_sum            'C10 H7 F N2 O S'
_chemical_formula_weight         222.24
_chemical_melting_point          443.0(10)
_chemical_name_common            2-fluoro-N-(thiazol-2-yl)benzamide
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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-2014/7
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.820(6)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   12.2171(8)
_cell_length_b                   5.0741(3)
_cell_length_c                   15.7078(10)
_cell_measurement_reflns_used    8732
_cell_measurement_temperature    295
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     962.22(11)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2008)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2008)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2008)
;
_computing_molecular_graphics
;
Ortep-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL-2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS-2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed tube_Mo'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8722
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.331
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.322
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrystalClear; Rigaku, 2008
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.300
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.885
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.885
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0481P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0983
_reflns_number_gt                1556
_reflns_number_total             2169
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7520sup1.cif
_cod_data_source_block           I
_cod_database_code               2241245
_cod_database_fobs_code          2241245
_shelx_hkl_checksum              57994
_shelx_res_checksum              27093