2-[5-(4-Methoxyphenyl)-3-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]-6-methyl-1,3-benzothiazole
Fun, Hoong-Kun; Arshad, Suhana; Himaja, M.; Munirajasekhar, D.; Sarojini, B. K.; Acta Crystallographica Section E 67 (2011) o2412–; doi:10.1107/S1600536811033666

data_2231515
_publ_section_title
;
 2-[5-(4-Methoxyphenyl)-3-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]-6-methyl-1,3-benzothiazole
;
_journal_coeditor_code           HB6368
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2412
_journal_paper_doi               10.1107/S1600536811033666
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C24 H21 N3 O S'
_chemical_formula_moiety         'C24 H21 N3 O S'
_chemical_formula_sum            'C24 H21 N3 O S'
_chemical_formula_weight         399.50
_chemical_name_systematic
;
2-[5-(4-Methoxyphenyl)-3-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]-6-methyl-
1,3-benzothiazole
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.632(3)
_cell_length_b                   11.1961(12)
_cell_length_c                   16.1137(18)
_cell_measurement_reflns_used    4472
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.08
_cell_measurement_theta_min      2.39
_cell_volume                     4083.1(8)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEXII DUO CCD'
_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  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25081
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.289
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         5949
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0593P)^2^+0.3403P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1230
_reflns_number_gt                3835
_reflns_number_total             5949
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6368.cif
_cod_data_source_block           I
_cod_database_code               2231515
_cod_database_fobs_code          2231515