(2<i>S</i>,N<i>S</i>)-<i>N</i>-Allyl-<i>N</i>-benzyl-1-hydroxy-3-(4-hydroxyphenyl)-<i>N</i>-methylpropan-2-aminium bromide
Wu, Hua-Fang; Luo, Ying-Gang; Yu, Kai-Bei; Zhang, Guo-Lin; Pan, Xin-Fu; Acta Crystallographica Section E 64 (2008) o1621–; doi:10.1107/S1600536808023210

data_2219199
_publ_section_title
;(2<i>S</i>,N<i>S</i>)-<i>N</i>-Allyl-<i>N</i>-benzyl-1-hydroxy-3-(4-hydroxyphenyl)-<i>N</i>-methylpropan-2-aminium
 bromide
;
_journal_coeditor_code           XU2435
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1621
_journal_paper_doi               10.1107/S1600536808023210
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C20 H26 N O2 + , Br -'
_chemical_formula_moiety         'C20 H26 N O2 + , Br -'
_chemical_formula_sum            'C20 H26 Br N O2'
_chemical_formula_weight         392.33
_chemical_melting_point          449(5)
_chemical_name_systematic
;
(2<i>S</i>*,N<i>S</i>*)-<i>N</i>-Allyl-<i>N</i>-benzyl-1-hydroxy-3-
(4-hydroxyphenyl)-<i>N</i>-methylpropan-2-aminium bromide
;
_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                   10.3716(10)
_cell_length_b                   12.1566(10)
_cell_length_c                   15.6790(16)
_cell_measurement_reflns_used    10762
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      3.09
_cell_volume                     1976.9(3)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 2004)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 2004)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18872
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.09
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.090
_exptl_absorpt_correction_T_max  0.4335
_exptl_absorpt_correction_T_min  0.4061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.686
_refine_ls_abs_structure_details 'Flack (1983), with 1949 Friedel pairs'
_refine_ls_abs_structure_Flack   0.009(19)
_refine_ls_extinction_coef       0.058(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         4524
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.128P)^2^+0.338P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.2107
_reflns_number_gt                2606
_reflns_number_total             4524
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2435.cif
_cod_data_source_block           I
_cod_database_code               2219199
_cod_database_fobs_code          2219199