(<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_2015937
_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 H23 Cl2 N O'
_chemical_formula_moiety         'C27 H23 Cl2 N O'
_chemical_formula_sum            'C27 H23 Cl2 N O'
_chemical_formula_weight         448.36
_chemical_name_systematic
;
3,5-bis[(E)-2-chlorobenzylidene]-1-[(R)-1-phenylethyl]piperidin-4-one
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_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                 113.550(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.746(5)
_cell_length_b                   6.1251(9)
_cell_length_c                   16.1829(19)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     2339.4(7)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0137
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2735
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.296
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.226
_refine_ls_abs_structure_details 'Flack (1983), 407 Friedel pairs?'
_refine_ls_abs_structure_Flack   -0.04(9)
_refine_ls_extinction_coef       0.0017(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         2680
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0340
_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^)+(0.0336P)^2^+1.3089P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0858
_reflns_number_gt                1990
_reflns_number_total             2680
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn3041.cif
_cod_data_source_block           III
_cod_original_sg_symbol_Hall     'C  2y'
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2015937
_cod_database_fobs_code          2015937