(<i>R</i>)-3,5-Bis[(<i>E</i>)-benzylidene]-1-(1-phenylethyl)piperidin-4-one, 3,5-bis[(<i>E</i>)-4-chlorobenzylidene]-1-[(<i>R</i>)-1-phenylethyl]piperidin-4-one and 3,5-bis[(<i>E</i>)-2-chlorobenzylidene]-1-[(<i>R</i>)-1-phenylethyl]piperidin-4-one
J. Suresh; R. Suresh Kumar; S. Perumal; S. Natarajan; Acta Crystallographica Section C 63 (2007) o315–o318; doi:10.1107/S0108270107011626

data_2015935
_publ_section_title
;(<i>R</i>)-3,5-Bis[(<i>E</i>)-benzylidene]-1-(1-phenylethyl)piperidin-4-one,
 3,5-bis[(<i>E</i>)-4-chlorobenzylidene]-1-[(<i>R</i>)-1-phenylethyl]piperidin-4-one
 and
 3,5-bis[(<i>E</i>)-2-chlorobenzylidene]-1-[(<i>R</i>)-1-phenylethyl]piperidin-4-one
;
_journal_coeditor_code           DN3041
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o315
_journal_page_last               o318
_journal_paper_doi               10.1107/S0108270107011626
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C27 H25 N O'
_chemical_formula_moiety         'C27 H25 N O'
_chemical_formula_sum            'C27 H25 N O'
_chemical_formula_weight         379.48
_chemical_name_systematic
;
(R)-3,5-Bis[(E)-benzylidene]-1-(1-phenylethyl)piperidin-4-one
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.0890(7)
_cell_length_b                   15.3562(9)
_cell_length_c                   23.1522(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     2164.8(3)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1996)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius MACH3 four-circle'
_diffrn_measurement_method       \w-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  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2330
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.9917
_exptl_absorpt_correction_T_min  0.9868
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.107
_refine_diff_density_min         -0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         2213
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0424P)^2^+0.2202P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0934
_reflns_number_gt                1421
_reflns_number_total             2213
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn3041.cif
_cod_data_source_block           I
_cod_database_code               2015935
_cod_database_fobs_code          2015935