2-[(4-Chlorophenyl)(2-phenyl-1<i>H</i>-indol-3-yl)methyl]cyclohexan-1-one
Venkatachalam, M.; Srinivasan, N.; Krishnakumar, R. V.; Chitra, S.; Manisankar, P.; IUCrData 1 (2016) x160644–; doi:10.1107/S2414314616006441

data_1543178
_publ_section_title
;
 2-[(4-Chlorophenyl)(2-phenyl-1<i>H</i>-indol-3-yl)methyl]cyclohexan-1-one
;
_journal_coeditor_code           BT4005
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x160644
_journal_paper_doi               10.1107/S2414314616006441
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C27 H24 Cl N O'
_chemical_formula_moiety         'C27 H24 Cl N O'
_chemical_formula_sum            'C27 H24 Cl N O'
_chemical_formula_weight         413.95
_chemical_name_systematic
;
2-[(4-Chlorophenyl)(2-phenyl-1<i>H</i>-indol-3-yl)methyl]cyclohexan-1-one
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 95.149(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2562(2)
_cell_length_b                   16.4818(5)
_cell_length_c                   18.0306(6)
_cell_measurement_reflns_used    7435
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.197
_cell_measurement_theta_min      5.032
_cell_volume                     2147.67(11)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2009)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23418
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.229
_diffrn_reflns_theta_min         2.268
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_meas      1.28
_exptl_crystal_density_method    'floatation method'
_exptl_crystal_description       plate
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.396
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         4798
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0492P)^2^+0.6834P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1241
_reflns_number_gt                3331
_reflns_number_total             4798
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4005sup1.cif
_cod_data_source_block           I
_cod_database_code               1543178
_cod_database_fobs_code          1543178
_shelx_hkl_checksum              29436
_shelx_res_checksum              65023
_shelxl_version_number           .2013