1-(1,3-Benzothiazol-2-yl)-3-phenyl-2-pyrazoline
Li, Dong-Feng; Zhu, Xiao-Fei; Guan, Shuang; Hou, Rui-Bin; Acta Crystallographica Section E 68 (2012) o1248–; doi:10.1107/S1600536812013219

data_2234193
_publ_section_title
;
 1-(1,3-Benzothiazol-2-yl)-3-phenyl-2-pyrazoline
;
_journal_coeditor_code           GK2466
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1248
_journal_paper_doi               10.1107/S1600536812013219
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H13 N3 S'
_chemical_formula_moiety         'C16 H13 N3 S'
_chemical_formula_sum            'C16 H13 N3 S'
_chemical_formula_weight         279.35
_chemical_name_systematic
;
1-(1,3-Benzothiazol-2-yl)-3-phenyl-2-pyrazoline
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 119.96(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.946(8)
_cell_length_b                   5.449(3)
_cell_length_c                   17.306(11)
_cell_measurement_reflns_used    8759
_cell_measurement_temperature    288(2)
_cell_measurement_theta_max      27.63
_cell_measurement_theta_min      3.62
_cell_volume                     1384.5(14)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction
;
CrystalStructure (MSC & Rigaku, 2002)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      288(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11972
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.62
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3141
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0607P)^2^+0.0076P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1159
_reflns_number_gt                2227
_reflns_number_total             3141
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gk2466.cif
_cod_data_source_block           I
_cod_original_cell_volume        1384.4(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234193
_cod_database_fobs_code          2234193