4-[4-(Benzhydryloxy)piperidin-1-yl]-1-(4-<i>tert</i>-butylphenyl)butan-1-one
Jing Cheng; Zhongzhen zhou; Guangfu Yang; Acta Crystallographica Section E 61 (2005) o2932–o2933; doi:10.1107/S1600536805025353

data_2206613
_publ_section_title
;
 4-[4-(Benzhydryloxy)piperidin-1-yl]-1-(4-<i>tert</i>-butylphenyl)butan-1-one
;
_journal_coeditor_code           AC6182
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2932
_journal_page_last               o2933
_journal_paper_doi               10.1107/S1600536805025353
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C32 H39 N O2'
_chemical_formula_moiety         'C32 H39 N O2'
_chemical_formula_sum            'C32 H39 N O2'
_chemical_formula_weight         469.64
_chemical_name_systematic
;
4-[4-(Benzhydryloxy)piperidin-1-yl]-1-(4-tert-butylphenyl)butan-1-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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.542(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.611(2)
_cell_length_b                   10.9820(13)
_cell_length_c                   16.728(2)
_cell_measurement_reflns_used    973
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      19.88
_cell_measurement_theta_min      2.29
_cell_volume                     2797.6(6)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0820
_diffrn_reflns_av_sigmaI/netI    0.1076
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14531
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.814
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4916
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.871
_refine_ls_R_factor_all          0.1650
_refine_ls_R_factor_gt           0.0581
_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^)+(0.0418P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1392
_reflns_number_gt                1820
_reflns_number_total             4916
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ac6182.cif
_cod_data_source_block           I
_cod_original_cell_volume        2797.5(6)
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2206613
_cod_database_fobs_code          2206613