<i>N</i>-[2-(2-Chlorophenyl)-2-hydroxyethyl]propan-2-aminium benzoate
Feng, Hai; Zhou, Ya Jian; Xing, Bin Tao; Qi, Yang Guang; Wu, Zheng; Acta Crystallographica Section E 66 (2010) o2910–; doi:10.1107/S1600536810040274

data_2227947
_publ_section_title
;
 <i>N</i>-[2-(2-Chlorophenyl)-2-hydroxyethyl]propan-2-aminium benzoate
;
_journal_coeditor_code           RK2237
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2910
_journal_paper_doi               10.1107/S1600536810040274
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C11 H17 Cl N O +, C7 H5 O2 -'
_chemical_formula_moiety         'C11 H17 Cl N O +, C7 H5 O2 -'
_chemical_formula_sum            'C18 H22 Cl N O3'
_chemical_formula_weight         335.82
_chemical_name_systematic
;
<i>N</i>-[2-(2-Chlorophenyl)-2-hydroxyethyl]propan-2-aminium benzoate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.3300(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8343(3)
_cell_length_b                   13.1260(5)
_cell_length_c                   17.7308(7)
_cell_measurement_reflns_used    12983
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     1818.11(12)
_computing_cell_refinement       '<i>PROCESS-AUTO</i> (Rigaku/MSC, 2006)'
_computing_data_collection       '<i>PROCESS-AUTO</i> (Rigaku/MSC, 200))'
_computing_data_reduction        '<i>CrystalStructure</i> (Rigaku/MSC, 2007)'
_computing_molecular_graphics    '<i>ORTEP-3</i> (Farrugia, 1997)'
_computing_publication_material  '<i>WinGX</i> (Farrugia, 1999)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID/ZJUG'
_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  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17400
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_T_max  0.9042
_exptl_absorpt_correction_T_min  0.8707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>ABSCOR</i>; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.46
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.320
_refine_ls_extinction_coef       0.0125(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     '<i>SHELXL97</i> (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         4123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0416
_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^)+(0.0437P)^2^+0.6461P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1101
_reflns_number_gt                3186
_reflns_number_total             4123
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2237.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2227947
_cod_database_fobs_code          2227947