2-[2,6-Bis(2-chlorophenyl)piperidin-4-ylidene]malononitrile
S. Balamurugan; A. Thiruvalluvar; R. J. Butcher; A. Manimekalai; J. Jayabharathi; Acta Crystallographica Section E 63 (2007) o4853–o4853; doi:10.1107/S1600536807060059

data_2216734
_publ_section_title
;
 2-[2,6-Bis(2-chlorophenyl)piperidin-4-ylidene]malononitrile
;
_journal_coeditor_code           RK2063
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4853
_journal_page_last               o4853
_journal_paper_doi               10.1107/S1600536807060059
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C20 H15 Cl2 N3'
_chemical_formula_moiety         'C20 H15 Cl2 N3'
_chemical_formula_structural     'C20 H15 Cl2 N3'
_chemical_formula_sum            'C20 H15 Cl2 N3'
_chemical_formula_weight         368.25
_chemical_melting_point          452
_chemical_name_common            'piperidine derivative'
_chemical_name_systematic
;
2-[2,6-Bis(2-chlorophenyl)piperidin-4-ylidene]malononitrile
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 105.494(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1732(10)
_cell_length_b                   7.5493(5)
_cell_length_c                   16.3452(12)
_cell_measurement_reflns_used    3546
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      32.7848
_cell_measurement_theta_min      4.6890
_cell_volume                     1804.3(2)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       '\f and \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  0.0503
_diffrn_reflns_av_sigmaI/netI    0.1281
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17148
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.80
_diffrn_reflns_theta_min         4.73
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.367
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2007)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.315
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.889
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         6044
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.889
_refine_ls_R_factor_all          0.1672
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          <0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0517P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.1238
_reflns_number_gt                2122
_reflns_number_total             6044
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2063.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216734
_cod_database_fobs_code          2216734