<i>rac</i>-4-{(<i>E</i>)-[1-Cyano-1-cyclohexyl-2-(1<i>H</i>-indol-3-yl)ethyl]iminomethyl}benzonitrile
Letessier, Julien; Schollmeyer, Dieter; Detert, Heiner; Opatz, Till; Acta Crystallographica Section E 67 (2011) o3435–; doi:10.1107/S1600536811049841

data_2232875
_publ_section_title
;
 <i>rac</i>-4-{(<i>E</i>)-[1-Cyano-1-cyclohexyl-2-(1<i>H</i>-indol-3-yl)ethyl]iminomethyl}benzonitrile
;
_journal_coeditor_code           NC2256
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3435
_journal_paper_doi               10.1107/S1600536811049841
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C25 H24 N4'
_chemical_formula_moiety         'C25 H24 N4'
_chemical_formula_sum            'C25 H24 N4'
_chemical_formula_weight         380.48
_chemical_melting_point_gt       438
_chemical_melting_point_lt       439
_chemical_name_systematic
;
<i>rac</i>-4-{(<i>E</i>)-[1-Cyano-1-cyclohexyl-2-(1<i>H</i>-indol-
3-yl)ethyl]iminomethyl}benzonitrile
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.958(6)
_cell_angle_beta                 105.995(5)
_cell_angle_gamma                99.505(6)
_cell_formula_units_Z            2
_cell_length_a                   9.0755(6)
_cell_length_b                   10.4546(8)
_cell_length_c                   11.8246(8)
_cell_measurement_reflns_used    7492
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      29.66
_cell_measurement_theta_min      3.37
_cell_volume                     1058.09(13)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2001)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11005
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         3.37
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5089
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0414
_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^)+(0.0520P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0968
_refine_ls_wR_factor_ref         0.1066
_reflns_number_gt                3183
_reflns_number_total             5089
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc2256.cif
_cod_data_source_block           I
_cod_database_code               2232875
_cod_database_fobs_code          2232875