3-(4-Chlorobenzoyl)-4-(4-chlorophenyl)-1-phenethylpiperidin-4-ol
Aydın, Abdullah; Akkurt, Mehmet; Mete, Ebru; Sahin, Ertan; Gul, Halise Inci; Acta Crystallographica Section E 67 (2011) o1447–o1448; doi:10.1107/S1600536811018034

data_2230463
_publ_section_title
;
 3-(4-Chlorobenzoyl)-4-(4-chlorophenyl)-1-phenethylpiperidin-4-ol
;
_journal_coeditor_code           RZ2590
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1447
_journal_page_last               o1448
_journal_paper_doi               10.1107/S1600536811018034
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C26 H25 Cl2 N O2'
_chemical_formula_moiety         'C26 H25 Cl2 N O2'
_chemical_formula_sum            'C26 H25 Cl2 N O2'
_chemical_formula_weight         454.37
_chemical_name_systematic
;
3-(4-Chlorobenzoyl)-4-(4-chlorophenyl)-1-phenethylpiperidin-4-ol
;
_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                 97.779(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.950(4)
_cell_length_b                   12.863(3)
_cell_length_c                   10.792(2)
_cell_measurement_reflns_used    5626
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.4
_cell_volume                     2331.3(9)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Rigaku R-AXIS RAPID-S'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.1018
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4830
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    0.301
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[XABS2 (Parkin <i>et al.</i>, 1995);
cubic fit to sin(\q)/\l - 24 parameters]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4830
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.2205
_refine_ls_R_factor_gt           0.0967
_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^)+(0.0094P)^2^+1.4373P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1480
_reflns_number_gt                1939
_reflns_number_total             4830
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2590.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230463
_cod_database_fobs_code          2230463