3-(6-Methoxybenzothiazol-2-yldiazenyl)-1-methyl-2-phenyl-1<i>H</i>-indole
Hökelek, Tuncer; Seferoğlu, Zeynel; Şahin, Ertan; Kaynak, Filiz Betül; Acta Crystallographica Section E 63 (2007) o2837–o2839; doi:10.1107/S1600536807021708

data_2213929
_publ_section_title
;
 3-(6-Methoxybenzothiazol-2-yldiazenyl)-1-methyl-2-phenyl-1<i>H</i>-indole
;
_journal_coeditor_code           PR2007
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2837
_journal_page_last               o2839
_journal_paper_doi               10.1107/S1600536807021708
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C23 H18 N4 O S'
_chemical_formula_moiety         'C23 H18 N4 O S'
_chemical_formula_sum            'C23 H18 N4 O S'
_chemical_formula_weight         398.48
_chemical_name_systematic
;
3-(6-Methoxybenzothiazol-2-yldiazenyl)-1-methyl-2-phenyl-1<i>H</i>-indole
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.70(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3672(2)
_cell_length_b                   17.9326(5)
_cell_length_c                   15.0284(3)
_cell_measurement_reflns_used    9641
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      30.5214
_cell_measurement_theta_min      2.2713
_cell_volume                     1957.06(14)
_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  0.0650
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            58037
_diffrn_reflns_theta_full        30.74
_diffrn_reflns_theta_max         30.74
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_T_max  0.9624
_exptl_absorpt_correction_T_min  0.9272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.150
_refine_diff_density_min         -0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         6030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0614
_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^)+(0.0617P)^2^+0.3484P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1579
_reflns_number_gt                4066
_reflns_number_total             6030
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pr2007.cif
_cod_data_source_block           I
_cod_original_cell_volume        1957.07(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213929
_cod_database_fobs_code          2213929