3,5-Bis[(<i>E</i>)-4-methylbenzylidene]-4-oxopiperidine-1-carbonitrile
M. Subha Nandhini; N. Srinivasan; R. Ranjithkumar; S. Perumal; R. V. Krishnakumar; Acta Crystallographica Section E 63 (2007) o3749–o3749; doi:10.1107/S1600536807037956

data_2214961
_publ_section_title
;
 3,5-Bis[(<i>E</i>)-4-methylbenzylidene]-4-oxopiperidine-1-carbonitrile
;
_journal_coeditor_code           BG2085
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3749
_journal_page_last               o3749
_journal_paper_doi               10.1107/S1600536807037956
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C22 H20 N2 O'
_chemical_formula_moiety         'C22 H20 N2 O'
_chemical_formula_sum            'C22 H20 N2 O'
_chemical_formula_weight         328.40
_chemical_name_systematic
;
3,5-Bis(4-methylbenzylidene)-4-oxopiperidine-1-carbonitrile
;
_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                104.03(2)
_cell_angle_beta                 95.0800(10)
_cell_angle_gamma                108.730(10)
_cell_formula_units_Z            2
_cell_length_a                   9.1976(2)
_cell_length_b                   9.5012(2)
_cell_length_c                   10.9418(3)
_cell_measurement_reflns_used    5233
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3
_cell_volume                     864.01(12)
_computing_cell_refinement       'SAINT (Bruker, 2004b)'
_computing_data_collection       'APEX2 (Bruker, 2004a)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'PLUTON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa-APEXII CCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23388
_diffrn_reflns_theta_full        31.54
_diffrn_reflns_theta_max         31.54
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         5753
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0677P)^2^+0.0757P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1497
_reflns_number_gt                3427
_reflns_number_total             5753
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2085.cif
_cod_data_source_block           I
_cod_database_code               2214961
_cod_database_fobs_code          2214961