Crystal structure of 2,4-bis(2-chlorophenyl)-7-<i>tert</i>-pentyl-3-azabicyclo[3.3.1]nonan-9-one
Park, Dong Ho; Ramkumar, V.; Parthiban, P.; Acta Crystallographica Section E 70 (2014) o1161–o1162; doi:10.1107/S160053681402176X

data_2240075
_publ_section_title
;
 Crystal structure of
 2,4-bis(2-chlorophenyl)-7-<i>tert</i>-pentyl-3-azabicyclo[3.3.1]nonan-9-one
;
_journal_coeditor_code           CV5472
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1161
_journal_page_last               o1162
_journal_paper_doi               10.1107/S160053681402176X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C25 H29 Cl2 N O'
_chemical_formula_moiety         'C25 H29 Cl2 N O'
_chemical_formula_sum            'C25 H29 Cl2 N O'
_chemical_formula_weight         430.39
_chemical_name_systematic
;
2,4-Bis(2-chlorophenyl)-7-<i>tert</i>-pentyl-3-azabicyclo[3.3.1]nonan-9-one
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                106.116(2)
_cell_angle_beta                 99.996(2)
_cell_angle_gamma                98.266(2)
_cell_formula_units_Z            2
_cell_length_a                   7.6006(3)
_cell_length_b                   10.6240(5)
_cell_length_c                   15.1124(7)
_cell_measurement_temperature    298(2)
_cell_volume                     1130.54(9)
_computing_cell_refinement
;
APEX2 and SAINT-Plus (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT-Plus and XPREP (Bruker, 2004)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13160
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.038
_exptl_absorpt_coefficient_mu    0.303
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_description       Block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.154
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.272
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         3789
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0537P)^2^+0.5471P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1188
_reflns_number_gt                2944
_reflns_number_total             3789
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv5472sup1.cif
_cod_data_source_block           I
_cod_database_code               2240075
_cod_database_fobs_code          2240075
_shelx_estimated_absorpt_t_min   0.928
_shelx_estimated_absorpt_t_max   0.955
_shelx_hkl_checksum              79662
_shelx_res_checksum              34946
_shelxl_version_number           .2013