3-(1,2-Di-<i>p</i>-tolylvinyl)-2-methyl-1<i>H</i>-indole
Senthamizhselvi, R.; Bhaskar, G.; Seshadri, P. R.; Perumal, P. T.; Illangovan, K.; Acta Crystallographica Section E 68 (2012) o1815–; doi:10.1107/S1600536812021617

data_2234933
_publ_section_title
;
 3-(1,2-Di-<i>p</i>-tolylvinyl)-2-methyl-1<i>H</i>-indole
;
_journal_coeditor_code           BT5910
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1815
_journal_paper_doi               10.1107/S1600536812021617
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C25 H23 N'
_chemical_formula_moiety         'C25 H23 N'
_chemical_formula_sum            'C25 H23 N'
_chemical_formula_weight         337.44
_chemical_name_common            3-(1,2-Di-p-tolyl-vinyl)-2-methyl-1H-indole
_chemical_name_systematic
;
3-(1,2-Di-<i>p</i>-tolylvinyl)-2-methyl-1<i>H</i>-indole
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 112.646(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.684(6)
_cell_length_b                   9.911(2)
_cell_length_c                   16.739(4)
_cell_measurement_reflns_used    4931
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.50
_cell_measurement_theta_min      1.72
_cell_volume                     3932.5(15)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008),  PLATON (Spek, 2009) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART APEXII area-detector'
_diffrn_measurement_method       '\w and \f 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  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17685
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         4931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0719P)^2^+0.9275P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1590
_reflns_number_gt                3008
_reflns_number_total             4931
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5910.cif
_cod_data_source_block           I
_cod_original_cell_volume        3932.7(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2234933
_cod_database_fobs_code          2234933