3-[5,6-Dimethyl-1,3-benzothiazol-2-yl)diazenyl]-1-methyl-2-phenyl-1<i>H</i>-indole
Hökelek, Tuncer; Seferoğlu, Zeynel; Şahin, Ertan; Acta Crystallographica Section E 63 (2007) o3170–o3170; doi:10.1107/S1600536807028310

data_2214121
_publ_section_title
3-[5,6-Dimethyl-1,3-benzothiazol-2-yl)diazenyl]-1-methyl-2-phenyl-1<i>H</i>-indole
_journal_coeditor_code           CI2395
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3170
_journal_page_last               o3170
_journal_paper_doi               10.1107/S1600536807028310
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C24 H20 N4 S'
_chemical_formula_moiety         'C24 H20 N4 S'
_chemical_formula_sum            'C24 H20 N4 S'
_chemical_formula_weight         396.50
_chemical_name_systematic
;
3-[5,6-Dimethyl-1,3-benzothiazol-2-yl)diazenyl]-1-methyl-2-phenyl-
1<i>H</i>-indole
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 112.31(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.171(5)
_cell_length_b                   9.815(2)
_cell_length_c                   17.257(4)
_cell_measurement_reflns_used    9003
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      30.6719
_cell_measurement_theta_min      2.4358
_cell_volume                     2063.9(11)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID-S'
_diffrn_measurement_method       \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  0.0724
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            59779
_diffrn_reflns_theta_full        30.71
_diffrn_reflns_theta_max         30.71
_diffrn_reflns_theta_min         2.44
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.151
_refine_diff_density_min         -0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         6324
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0629P)^2^+0.3279P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1585
_reflns_number_gt                3982
_reflns_number_total             6324
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2395.cif
_cod_data_source_block           I
_cod_original_cell_volume        2063.9(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2214121
_cod_database_fobs_code          2214121