(3<i>E</i>,5<i>E</i>)-1-Benzyl-3,5-dibenzylidenepiperidin-4-one
Karthikeyan, N. S.; Sathiyanarayanan, K.; Aravindan, P. G.; Rathore, R. S.; Acta Crystallographica Section E 65 (2009) o2775–; doi:10.1107/S1600536809037659

data_2223608
_publ_section_title
;
 (3<i>E</i>,5<i>E</i>)-1-Benzyl-3,5-dibenzylidenepiperidin-4-one
;
_journal_coeditor_code           BQ2159
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2775
_journal_paper_doi               10.1107/S1600536809037659
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C26 H23 N O'
_chemical_formula_moiety         'C26 H23 N O'
_chemical_formula_sum            'C26 H23 N O'
_chemical_formula_weight         365.45
_chemical_melting_point          427
_chemical_name_systematic
;
(3<i>E</i>,5<i>E</i>)-1-Benzyl-3,5-dibenzylidenepiperidin-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
_cell_angle_alpha                75.245(2)
_cell_angle_beta                 87.651(3)
_cell_angle_gamma                88.699(3)
_cell_formula_units_Z            2
_cell_length_a                   6.3354(4)
_cell_length_b                   10.2365(6)
_cell_length_c                   15.7885(9)
_cell_measurement_reflns_used    1089
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.0
_cell_measurement_theta_min      2.6
_cell_volume                     989.24(10)
_computing_cell_refinement       'APEX2 (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_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  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25021
_diffrn_reflns_theta_full        31.62
_diffrn_reflns_theta_max         31.62
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         6540
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0588
_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^)+(0.1034P)^2^+0.1348P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1752
_refine_ls_wR_factor_ref         0.2016
_reflns_number_gt                4181
_reflns_number_total             6540
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bq2159.cif
_cod_data_source_block           I
_cod_database_code               2223608
_cod_database_fobs_code          2223608