The absolute configuration of a new aminoalkylphenol derived from (<i>R</i>)-(–)-2-phenylglycine
Zhang, Guang-You; Wang, Xiang-Bo; Zhao, Jin-Yan; Wang, Wan-Hui; Yang, Xiao-Feng; Acta Crystallographica Section E 62 (2006) o3035–o3037; doi:10.1107/S1600536806022963

data_2209382
_publ_section_title
;
 The absolute configuration of a new aminoalkylphenol derived from
 (<i>R</i>)-(--)-2-phenylglycine
;
_journal_coeditor_code           BH2013
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3035
_journal_page_last               o3037
_journal_paper_doi               10.1107/S1600536806022963
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C17 H22 N O2 +, Cl -, C4 H8 O2'
_chemical_formula_moiety         'C17 H22 N O2 +, Cl -, C4 H8 O2'
_chemical_formula_sum            'C21 H30 Cl N O4'
_chemical_formula_weight         395.91
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 103.07(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.043(2)
_cell_length_b                   7.7441(16)
_cell_length_c                   12.043(2)
_cell_measurement_reflns_used    2743
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.876
_cell_measurement_theta_min      2.719
_cell_volume                     1094.1(4)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART'
_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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5629
_diffrn_reflns_theta_full        25.15
_diffrn_reflns_theta_max         25.15
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_T_max  0.9765
_exptl_absorpt_correction_T_min  0.9071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.225
_refine_ls_abs_structure_details 'Flack (1983), 1550 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3672
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0523
_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^)+(0.0958P)^2^+0.1694P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1444
_reflns_number_gt                3546
_reflns_number_total             3672
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2013.cif
_cod_data_source_block           I
_cod_original_cell_volume        1094.2(4)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2209382