4-(4-Chlorophenyl)-4-hydroxypiperidinium benzoate
Jasinski, Jerry P.; Golen, James A.; Siddaraju, B. P.; Dayananda, A. S.; Yathirajan, H. S.; Acta Crystallographica Section E 67 (2011) o1436–; doi:10.1107/S1600536811017855

data_2230451
_publ_section_title
;
 4-(4-Chlorophenyl)-4-hydroxypiperidinium benzoate
;
_journal_coeditor_code           PV2415
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1436
_journal_paper_doi               10.1107/S1600536811017855
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C11 H15 Cl N O +, C7 H5 O2 -'
_chemical_formula_moiety         'C11 H15 Cl N O +, C7 H5 O2 -'
_chemical_formula_sum            'C18 H20 Cl N O3'
_chemical_formula_weight         333.80
_chemical_name_systematic
;
4-(4-Chlorophenyl)-4-hydroxypiperidinium benzoate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                99.608(12)
_cell_angle_beta                 108.748(13)
_cell_angle_gamma                113.357(14)
_cell_formula_units_Z            2
_cell_length_a                   9.6235(12)
_cell_length_b                   10.0971(16)
_cell_length_c                   10.2251(14)
_cell_measurement_reflns_used    3721
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.26
_cell_measurement_theta_min      3.73
_cell_volume                     812.7(3)
_computing_cell_refinement
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)'
_computing_data_collection
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2010)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1500
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_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            7857
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         3.74
_exptl_absorpt_coefficient_mu    0.250
_exptl_absorpt_correction_T_max  0.9683
_exptl_absorpt_correction_T_min  0.9199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4184
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0458
_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^)+(0.0558P)^2^+0.1776P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1250
_reflns_number_gt                3222
_reflns_number_total             4184
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2415.cif
_cod_data_source_block           I
_cod_original_cell_volume        812.7(2)
_cod_database_code               2230451
_cod_database_fobs_code          2230451