(3<i>S</i>,4<i>R</i>)-4-(4-Fluorophenyl)-3-(hydroxymethyl)piperidinium chloride
Nirmala, M; Sreekanth, B. R.; Vishweshwar, Peddy; Moses Babu, J.; Anjaneyulu, Y; Acta Crystallographica Section E 64 (2008) o800–; doi:10.1107/S1600536808008593

data_2218265
_publ_section_title
;
 (3<i>S</i>,4<i>R</i>)-4-(4-Fluorophenyl)-3-(hydroxymethyl)piperidinium
 chloride
;
_journal_coeditor_code           TK2259
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o800
_journal_paper_doi               10.1107/S1600536808008593
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C12 H17 F N O +, Cl -'
_chemical_formula_moiety         'C12 H17 F N O +, Cl -'
_chemical_formula_sum            'C12 H17 Cl F N O'
_chemical_formula_weight         245.72
_chemical_name_systematic
;(3<i>S</i>,4<i>R</i>)-4-(4-Fluorophenyl)-3-(hydroxymethyl)piperidinium
 chloride
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 95.505(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.697(4)
_cell_length_b                   5.958(3)
_cell_length_c                   13.393(8)
_cell_measurement_reflns_used    3399
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      1.5
_cell_volume                     611.4(6)
_computing_cell_refinement       'CrystalClear (Pflugrath, 1999)'
_computing_data_collection       'CrystalClear (Pflugrath, 1999)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2006)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2006)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6813
_diffrn_reflns_theta_full        27.4
_diffrn_reflns_theta_max         27.4
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             260.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.37
_refine_ls_abs_structure_details 'Flack (1983), 938 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.11(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2421
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.065
_refine_ls_shift/su_max          0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1198P)^2^+0.1259P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.203
_reflns_number_gt                2163
_reflns_number_total             2421
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            tk2259.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C12 H17 Cl F N O '
_cod_database_code               2218265
_cod_database_fobs_code          2218265