<i>t</i>-3-Benzyl-1-formyl-<i>r</i>-2,<i>c</i>-6-diphenylpiperidin-4-one
A. Thiruvalluvar; S. Balamurugan; R. J. Butcher; A. Manimekalai; J. Jayabharathi; Acta Crystallographica Section E 63 (2007) o4533–o4533; doi:10.1107/S1600536807053846

data_2216527
_publ_section_title
;
 <i>t</i>-3-Benzyl-1-formyl-<i>r</i>-2,<i>c</i>-6-diphenylpiperidin-4-one
;
_journal_coeditor_code           HG2335
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4533
_journal_page_last               o4533
_journal_paper_doi               10.1107/S1600536807053846
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C25 H23 N O2'
_chemical_formula_moiety         'C25 H23 N O2'
_chemical_formula_structural     'C25 H23 N O2'
_chemical_formula_sum            'C25 H23 N O2'
_chemical_formula_weight         369.44
_chemical_melting_point          355.5
_chemical_name_common            piperidone
_chemical_name_systematic
;
t-3-Benzyl-1-formyl-r-2,c-6-diphenylpiperidin-4-one
;
_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                 101.520(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5355(3)
_cell_length_b                   9.3464(2)
_cell_length_c                   21.0493(5)
_cell_measurement_reflns_used    7426
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      32.4212
_cell_measurement_theta_min      4.4349
_cell_volume                     2030.95(9)
_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, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            29482
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         4.45
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         6871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0483
_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^)+(0.0708P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1416
_reflns_number_gt                3596
_reflns_number_total             6871
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2335.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216527
_cod_database_fobs_code          2216527