Crystal structure of 1-methyl-3-[2,2,2-trifluoro-1-(1-methyl-1<i>H</i>-indol-3-yl)-1-phenylethyl]-1<i>H</i>-indole
Liu, Xian-Rong; Zhou, Yan-Ling; Acta Crystallographica Section E 70 (2014) o1156–; doi:10.1107/S1600536814021916

data_2240065
_publ_section_title
;
 Crystal structure of
 1-methyl-3-[2,2,2-trifluoro-1-(1-methyl-1<i>H</i>-indol-3-yl)-1-phenylethyl]-1<i>H</i>-indole
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1156
_journal_paper_doi               10.1107/S1600536814021916
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C26 H21 F3 N2'
_chemical_formula_moiety         'C26 H21 F3 N2'
_chemical_formula_sum            'C26 H21 F3 N2'
_chemical_formula_weight         418.45
_chemical_name_systematic
1-Methyl-3-[2,2,2-trifluoro-1-(1-methyl-1<i>H</i>-indol-3-yl)-1-phenylethyl]-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                 102.571(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0033(3)
_cell_length_b                   12.9427(3)
_cell_length_c                   16.2699(7)
_cell_measurement_reflns_used    7360
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      72.1750
_cell_measurement_theta_min      4.3790
_cell_volume                     2055.96(12)
_computing_cell_refinement
;
SAINT (Bruker, 2002)
;
_computing_data_collection
;
SMART (Bruker, 2002)
;
_computing_data_reduction
;
SAINT (Bruker, 2002)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and local programs
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 16.0356
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19108
_diffrn_reflns_theta_full        64.00
_diffrn_reflns_theta_max         64.00
_diffrn_reflns_theta_min         4.41
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  0.7920
_exptl_absorpt_correction_T_min  0.7362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2002)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3404
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0467
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1425
_refine_ls_wR_factor_ref         0.1526
_reflns_number_gt                2777
_reflns_number_total             3404
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7291sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2240065
_cod_database_fobs_code          2240065