<i>r</i>-2,<i>c</i>-6-Bis(4-chlorophenyl)-<i>t</i>-3-isopropylpiperidin-4-one
A. Thiruvalluvar; S. Balamurugan; R. J. Butcher; A. Manimekalai; S. Sivakumar; Acta Crystallographica Section E 63 (2007) o4482–o4482; doi:10.1107/S160053680705341X

data_2216027
_publ_section_title
<i>r</i>-2,<i>c</i>-6-Bis(4-chlorophenyl)-<i>t</i>-3-isopropylpiperidin-4-one
_journal_coeditor_code           IS2229
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4482
_journal_page_last               o4482
_journal_paper_doi               10.1107/S160053680705341X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C20 H21 Cl2 N O'
_chemical_formula_moiety         'C20 H21 Cl2 N O'
_chemical_formula_structural     'C20 H21 Cl2 N O'
_chemical_formula_sum            'C20 H21 Cl2 N O'
_chemical_formula_weight         362.28
_chemical_melting_point          374.5
_chemical_name_common            'piperidine derivative'
_chemical_name_systematic
;
<i>r</i>-2,<i>c</i>-6-Bis(4-chlorophenyl)-<i>t</i>-3-isopropylpiperidin-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                 98.647(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3013(7)
_cell_length_b                   8.3742(4)
_cell_length_c                   12.3687(5)
_cell_measurement_reflns_used    7357
_cell_measurement_temperature    200
_cell_measurement_theta_max      32.6143
_cell_measurement_theta_min      4.5095
_cell_volume                     1771.66(13)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_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  0.0871
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20264
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         4.51
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.373
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis RED</i>; Oxford Diffraction, 2007)'
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       'triangular plate'
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.467
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3106
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0563
_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^)+(0.0961P)^2^+0.4302P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1586
_reflns_number_gt                2262
_reflns_number_total             3106
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2229.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216027
_cod_database_fobs_code          2216027