[1-(4-Chloro-2-fluorophenylsulfonyl)piperidin-4-yl]diphenylmethanol
Benakaprasad, S. B.; Naveen, S.; Sridhar, M. A.; Shashidhara Prasad, J.; Rangappa, K. S.; Acta Crystallographica Section E 63 (2007) o3669–o3669; doi:10.1107/S1600536807037075

data_2215290
_publ_section_title
;
 [1-(4-Chloro-2-fluorophenylsulfonyl)piperidin-4-yl]diphenylmethanol
;
_journal_coeditor_code           WN2179
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3669
_journal_page_last               o3669
_journal_paper_doi               10.1107/S1600536807037075
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C24 H23 Cl F N O3 S'
_chemical_formula_moiety         'C24 H23 Cl F N O3 S'
_chemical_formula_sum            'C24 H23 Cl F N O3 S'
_chemical_formula_weight         459.94
_chemical_name_systematic
;
[1-(4-Chloro-2-fluorophenylsulfonyl)piperidin-4-yl]diphenylmethanol
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 115.481(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.238(7)
_cell_length_b                   11.295(4)
_cell_length_c                   21.072(12)
_cell_measurement_reflns_used    6513
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.10
_cell_volume                     2200(2)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'XPRESS (MacScience, 2002)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) and SCALEPACK'
_computing_molecular_graphics
'PLATON (Spek, 2003) and ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'MacScience DIPLabo 32001'
_diffrn_measurement_method       \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  0.0166
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6513
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.303
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.434
_refine_ls_extinction_coef       0.037(3)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC^2^\L^3^/SIN(2\Q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0466
_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^)+(0.0933P)^2^+0.6199P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1349
_refine_ls_wR_factor_ref         0.1515
_reflns_number_gt                3158
_reflns_number_total             3597
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2179.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215290
_cod_database_fobs_code          2215290