1-Benzyl-3,5-bis(4-chlorobenzylidene)piperidin-4-one
Nesterov, Volodymyr V.; Sarkisov, Sergey S.; Shulaev, Vladimir; Nesterov, Vladimir N.; Acta Crystallographica Section E 67 (2011) o1505–o1506; doi:10.1107/S1600536811018587

data_2230317
_publ_section_title
;
 1-Benzyl-3,5-bis(4-chlorobenzylidene)piperidin-4-one
;
_journal_coeditor_code           FL2348
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1505
_journal_page_last               o1506
_journal_paper_doi               10.1107/S1600536811018587
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C26 H21 Cl2 N O'
_chemical_formula_moiety         'C26 H21 Cl2 N O'
_chemical_formula_sum            'C26 H21 Cl2 N O'
_chemical_formula_weight         434.34
_chemical_name_systematic
;
1-Benzyl-3,5-bis(4-chlorobenzylidene)piperidin-4-one
;
_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                102.736(3)
_cell_angle_beta                 111.676(2)
_cell_angle_gamma                104.066(3)
_cell_formula_units_Z            4
_cell_length_a                   12.504(2)
_cell_length_b                   13.414(4)
_cell_length_c                   14.763(2)
_cell_measurement_reflns_used    2357
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.41
_cell_measurement_theta_min      2.44
_cell_volume                     2095.7(8)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24542
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.328
_exptl_absorpt_correction_T_max  0.9617
_exptl_absorpt_correction_T_min  0.9224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.790
_refine_diff_density_min         -0.475
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         8251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0570P)^2^+1.1100P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1081
_reflns_number_gt                7049
_reflns_number_total             8251
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl2348.cif
_cod_data_source_block           I
_cod_database_code               2230317
_cod_database_fobs_code          2230317