<i>N</i>-[(<i>S</i>)-1-(3,5-Dimethyl-2-hydroxyphenyl)ethyl]-<i>N</i>-[(<i>R</i>)-2-hydroxy-1-phenylethyl]ammonium chloride
Zhang, Guangyou; Gu, Xungang; Wang, Xiangbo; Wang, Wanhui; Li, Shuchun; Acta Crystallographica Section E 64 (2008) o240–o241; doi:10.1107/S1600536807063106

data_2216962
_publ_section_title
;<i>N</i>-[(<i>S</i>)-1-(3,5-Dimethyl-2-hydroxyphenyl)ethyl]-<i>N</i>-[(<i>R</i>)-2-hydroxy-1-phenylethyl]ammonium
 chloride
;
_journal_coeditor_code           BV2080
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o240
_journal_page_last               o241
_journal_paper_doi               10.1107/S1600536807063106
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C18 H24 N O2 + , Cl -'
_chemical_formula_moiety         'C18 H24 N O2 + , Cl -'
_chemical_formula_sum            'C18 H24 Cl N O2'
_chemical_formula_weight         321.83
_chemical_name_systematic
;
N-[(S)-1-(3,5-Dimethyl-2-hydroxyphenyl)ethyl]-N-[(R)-2-hydroxy-1-
phenylethyl]ammonium chloride
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6500(15)
_cell_length_b                   13.764(3)
_cell_length_c                   16.420(3)
_cell_measurement_reflns_used    2408
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.265
_cell_measurement_theta_min      2.481
_cell_volume                     1728.9(6)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8842
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_T_max  0.9548
_exptl_absorpt_correction_T_min  0.9063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.117
_refine_ls_abs_structure_details 'Flack (1983), with how many Friedel pairs?'
_refine_ls_abs_structure_Flack   -0.01(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         3202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0421
_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^)+(0.0480P)^2^+0.1178P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0970
_reflns_number_gt                2738
_reflns_number_total             3202
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2080.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     P2ac2ab
_cod_database_code               2216962
_cod_database_fobs_code          2216962