[(3<i>R</i>,4<i>S</i>)-4-(4-Fluorophenyl)-1-methylpiperidin-3-yl]methyl 4-methylbenzenesulfonate
Qi, Jianfeng; Chen, Hanjing; Zhang, Chen; Acta Crystallographica Section E 66 (2010) o2660–; doi:10.1107/S1600536810038249

data_2227740
_publ_section_title
;
 [(3<i>R</i>,4<i>S</i>)-4-(4-Fluorophenyl)-1-methylpiperidin-3-yl]methyl
 4-methylbenzenesulfonate
;
_journal_coeditor_code           KJ2148
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2660
_journal_paper_doi               10.1107/S1600536810038249
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C20 H24 F N O3 S'
_chemical_formula_moiety         'C20 H24 F N O3 S'
_chemical_formula_sum            'C20 H24 F N O3 S'
_chemical_formula_weight         377.46
_chemical_melting_point          380
_chemical_name_systematic
;
[(3<i>R</i>,4<i>S</i>)-4-(4-Fluorophenyl)-1-methylpiperidin-3-yl]methyl
4-methylbenzenesulfonate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.7180(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.1590(4)
_cell_length_b                   10.0764(5)
_cell_length_c                   10.7644(6)
_cell_measurement_reflns_used    7787
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     988.50(9)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 2006)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 2006)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2007)'
_computing_molecular_graphics    'ORTEP-3 for windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rolling anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9742
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_T_max  0.9627
_exptl_absorpt_correction_T_min  0.9313
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.169
_refine_diff_density_min         -0.138
_refine_ls_abs_structure_details 'Flack (1983), 2086 Friedel pairs'
_refine_ls_abs_structure_Flack   0.05(6)
_refine_ls_extinction_coef       0.0052(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         4457
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0310
_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^)+(0.0395P)^2^+0.0630P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0836
_reflns_number_gt                3114
_reflns_number_total             4457
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            kj2148.cif
_cod_data_source_block           I
_cod_database_code               2227740
_cod_database_fobs_code          2227740