3-Chloro-<i>r</i>-2,<i>c</i>-6-bis(4-fluorophenyl)-3-methylpiperidin-4-one
Arulraj, R.; Sivakumar, S.; Thiruvalluvar, A.; Kaur, Manpreet; Jasinski, Jerry P.; IUCrData 1 (2016) x161580–; doi:10.1107/S2414314616015807

data_1544274
_publ_section_title
;
 3-Chloro-<i>r</i>-2,<i>c</i>-6-bis(4-fluorophenyl)-3-methylpiperidin-4-one
;
_journal_coeditor_code           BV4004
_journal_issue                   10
_journal_name_full               IUCrData
_journal_page_first              x161580
_journal_paper_doi               10.1107/S2414314616015807
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C18 H16 Cl F2 N O'
_chemical_formula_moiety         'C18 H16 Cl F2 N O'
_chemical_formula_sum            'C18 H16 Cl F2 N O'
_chemical_formula_weight         335.77
_chemical_name_systematic
;
3-Chloro-<i>r</i>-2,<i>c</i>-6-bis(4-fluorophenyl)-3-methylpiperidin-4-one
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.2844(2)
_cell_length_b                   11.7141(5)
_cell_length_c                   21.6006(10)
_cell_measurement_reflns_used    3685
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.6040
_cell_measurement_theta_min      3.7850
_cell_volume                     1590.15(11)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10608
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.343
_diffrn_reflns_theta_min         3.773
_exptl_absorpt_coefficient_mu    2.350
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       needle
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.200
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 650 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2341
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0862P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1224
_reflns_number_gt                2207
_reflns_number_total             2341
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bv4004sup1.cif
_cod_data_source_block           I
_cod_database_code               1544274
_cod_database_fobs_code          1544274
_shelx_hkl_checksum              94936
_shelx_res_checksum              78839