1-(6-Fluoro-1,3-benzothiazol-2-yl)-3-phenyl-1<i>H</i>-pyrazole-4-carbaldehyde
Fun, Hoong-Kun; Ooi, Chin Wei; Munirajasekhar, D.; Himaja, M.; Sarojini, B. K.; Acta Crystallographica Section E 67 (2011) o3458–o3459; doi:10.1107/S1600536811049634

data_2232809
_publ_section_title
;
 1-(6-Fluoro-1,3-benzothiazol-2-yl)-3-phenyl-1<i>H</i>-pyrazole-4-carbaldehyde
;
_journal_coeditor_code           IS5013
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3458
_journal_page_last               o3459
_journal_paper_doi               10.1107/S1600536811049634
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C17 H10 F N3 O S'
_chemical_formula_moiety         'C17 H10 F N3 O S'
_chemical_formula_sum            'C17 H10 F N3 O S'
_chemical_formula_weight         323.34
_chemical_name_systematic
;
1-(6-Fluoro-1,3-benzothiazol-2-yl)-3-phenyl-1<i>H</i>-pyrazole-4-
carbaldehyde
;
_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           SHELXL-97
_cell_angle_alpha                70.3930(10)
_cell_angle_beta                 85.2640(10)
_cell_angle_gamma                89.0690(10)
_cell_formula_units_Z            4
_cell_length_a                   8.0994(3)
_cell_length_b                   13.6566(4)
_cell_length_c                   13.8472(5)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.60
_cell_measurement_theta_min      2.57
_cell_volume                     1437.80(9)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX DUO CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31117
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.244
_exptl_absorpt_correction_T_max  0.9449
_exptl_absorpt_correction_T_min  0.8870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         8251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0431
_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^)+(0.0724P)^2^+0.2771P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1440
_reflns_number_gt                6347
_reflns_number_total             8251
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5013.cif
_cod_data_source_block           I
_cod_database_code               2232809
_cod_database_fobs_code          2232809