<i>N</i>-[(<i>S</i>)-1-(5-Chloro-2-hydroxyphenyl)ethyl]-<i>N</i>-[(<i>R</i>)-2-hydroxy-1-phenylethyl]aminium chloride ethyl acetate solvate
Guang-You Zhang; Xiang-Bo Wang; Jin-Yan Zhao; Wan-Hui Wang; Xiao-Feng Yang; Acta Crystallographica Section E 62 (2006) o2239–o2241; doi:10.1107/S1600536806016308

data_2209234
_publ_section_title
;<i>N</i>-[(<i>S</i>)-1-(5-Chloro-2-hydroxyphenyl)ethyl]-<i>N</i>-[(<i>R</i>)-2-hydroxy-1-phenylethyl]aminium
 chloride ethyl acetate solvate
;
_journal_coeditor_code           KP2016
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2239
_journal_page_last               o2241
_journal_paper_doi               10.1107/S1600536806016308
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C16 H19 Cl N O2 +, Cl -, C4 H8 O2'
_chemical_formula_moiety         'C16 H19 Cl1 N1 O2 +, Cl -, C4 H8 O2'
_chemical_formula_sum            'C20 H27 Cl2 N O4'
_chemical_formula_weight         416.33
_chemical_name_systematic
;
N-[(S)-1-(5-Chloro-2-hydroxyphenyl)ethyl]-N-[(R)-2-hydroxy-1-
phenylethyl]aminium chloride ethyl acetate solvate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.993(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.912(3)
_cell_length_b                   7.7221(18)
_cell_length_c                   12.312(3)
_cell_measurement_reflns_used    2280
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.685
_cell_measurement_theta_min      2.732
_cell_volume                     1098.9(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4637
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.319
_exptl_absorpt_correction_T_max  0.9448
_exptl_absorpt_correction_T_min  0.8966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.227
_refine_ls_abs_structure_details 'Flack (1983), 1195 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.03(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3294
_refine_ls_number_restraints     162
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0670
_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^)+(0.1181P)^2^+0.0672P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1735
_refine_ls_wR_factor_ref         0.1777
_reflns_number_gt                3077
_reflns_number_total             3294
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2016.cif
_cod_data_source_block           I
_cod_original_cell_volume        1098.9(4)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2209234
_cod_database_fobs_code          2209234