<i>r</i>-2,<i>c</i>-6-Bis(3-fluorophenyl)-<i>t</i>-3,<i>t</i>-5-dimethylpiperidin-4-one
R. Ramachandran; P. Parthiban; Adinarayana Doddi; V. Ramkumar; S. Kabilan; Acta Crystallographica Section E 63 (2007) o4559–o4559; doi:10.1107/S1600536807054165

data_2216706
_publ_section_title
<i>r</i>-2,<i>c</i>-6-Bis(3-fluorophenyl)-<i>t</i>-3,<i>t</i>-5-dimethylpiperidin-4-one
_journal_coeditor_code           OM2176
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4559
_journal_page_last               o4559
_journal_paper_doi               10.1107/S1600536807054165
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C19 H17 F2 N O'
_chemical_formula_moiety         'C19 H17 F2 N O'
_chemical_formula_sum            'C19 H17 F2 N O'
_chemical_formula_weight         313.34
_chemical_name_systematic
;
r-2,c-6-Bis(3-fluorophenyl)t-3,t-5-dimethylpiperidin-4-one
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.711(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.2891(4)
_cell_length_b                   7.05160(10)
_cell_length_c                   23.4565(4)
_cell_measurement_reflns_used    8210
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      3.07
_cell_volume                     3263.89(11)
_computing_cell_refinement       'APEX2 (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0155
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18121
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.9827
_exptl_absorpt_correction_T_min  0.9241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         2795
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0472
_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^)+(0.0988P)^2^+1.2426P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1459
_refine_ls_wR_factor_ref         0.1614
_reflns_number_gt                2337
_reflns_number_total             2795
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2176.cif
_cod_data_source_block           I
_cod_original_cell_volume        3263.89(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2216706
_cod_database_fobs_code          2216706