(2,6-Diphenylpiperidin-4-ylidene)(phenyl)acetonitrile
Thiruvalluvar, A.; Balamurugan, S.; Manimekalai, A.; Balamurugan, A.; Acta Crystallographica Section E 63 (2007) o2903–o2903; doi:10.1107/S1600536807022386

data_2213996
_publ_section_title
;
 (2,6-Diphenylpiperidin-4-ylidene)(phenyl)acetonitrile
;
_journal_coeditor_code           WW2085
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2903
_journal_page_last               o2903
_journal_paper_doi               10.1107/S1600536807022386
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C25 H22 N2'
_chemical_formula_moiety         'C25 H22 N2'
_chemical_formula_structural     'C25 H22 N2'
_chemical_formula_sum            'C25 H22 N2'
_chemical_formula_weight         350.45
_chemical_melting_point          441.0(10)
_chemical_name_common            2,6-Diphenyl-piperidine
_chemical_name_systematic
;
(2,6-Diphenylpiperidin-4-ylidene)(phenyl)acetonitrile
;
_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
_cell_angle_alpha                111.318(2)
_cell_angle_beta                 92.757(2)
_cell_angle_gamma                97.920(2)
_cell_formula_units_Z            2
_cell_length_a                   7.5687(3)
_cell_length_b                   11.3610(5)
_cell_length_c                   12.1481(5)
_cell_measurement_reflns_used    3245
_cell_measurement_temperature    160.0(10)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     958.36(7)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO-SMN and SCALEPACK (Otwinowski & Minor, 1997)'
_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      160.0(10)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\w scans with \k offsets'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'Nonius FR590 sealed tube generator'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12846
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3338
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0517
_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^)+(0.0746P)^2^+0.3813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1441
_reflns_number_gt                2742
_reflns_number_total             3338
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww2085.cif
_cod_data_source_block           I
_cod_database_code               2213996
_cod_database_fobs_code          2213996