2,6-Bis(3-fluorophenyl)-3-isopropylpiperidin-4-one
Ramachandran, R.; Rani, M.; Kabilan, S.; Jeong, Yeon Tae; Acta Crystallographica Section E 66 (2010) o1860–; doi:10.1107/S1600536810024414

data_2226638
_publ_section_title
;
 2,6-Bis(3-fluorophenyl)-3-isopropylpiperidin-4-one
;
_journal_coeditor_code           RK2203
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1860
_journal_paper_doi               10.1107/S1600536810024414
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C20 H21 F2 N O'
_chemical_formula_moiety         'C20 H21 F2 N O'
_chemical_formula_sum            'C20 H21 F2 N O'
_chemical_formula_weight         329.38
_chemical_name_systematic
;
2,6-Bis(3-fluorophenyl)-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
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.892(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.8217(3)
_cell_length_b                   12.7612(4)
_cell_length_c                   30.8613(9)
_cell_measurement_reflns_used    6010
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      2.35
_cell_volume                     3472.33(19)
_computing_cell_refinement       '<i>SAINT-Plus</i> (Bruker, 2004)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2004)'
_computing_data_reduction        '<i>SAINT-Plus</i> (Bruker, 2004)'
_computing_molecular_graphics    '<i>ORTEP-3</i> (Farrugia, 1997)'
_computing_publication_material  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SIR92</i> (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            39632
_diffrn_reflns_theta_full        28.19
_diffrn_reflns_theta_max         28.19
_diffrn_reflns_theta_min         1.32
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.9819
_exptl_absorpt_correction_T_min  0.8930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         8517
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0848P)^2^+0.3074P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1776
_reflns_number_gt                4760
_reflns_number_total             8517
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2203.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226638
_cod_database_fobs_code          2226638