Crystal structure of (1<i>S</i>,2<i>R</i>)-2-hy-droxy-1,2-di-phenyl-ethan-1-aminium (<i>S</i>)-2-aza-niumyl-butane-dioate monohydrate.
Fujii, Isao; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1827–1830; doi:10.1107/S2056989017015729

data_2311510
_publ_section_title
;
 Crystal structure of
 (1<i>S</i>,2<i>R</i>)-2-hy-droxy-1,2-di-phenyl-ethan-1-aminium
 (<i>S</i>)-2-aza-niumyl-butane-dioate monohydrate.
;
_journal_coeditor_code           SU5398
_journal_issue                   'Pt 12'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1827
_journal_page_last               1830
_journal_paper_doi               10.1107/S2056989017015729
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C14 H16 N O +, C4 H6 N O4 -, H2 O'
_chemical_formula_moiety         'C14 H16 N O +, C4 H6 N O4 -, H2 O'
_chemical_formula_sum            'C18 H24 N2 O6'
_chemical_formula_weight         364.39
_chemical_name_common
'(1S,2R)-(+)-2-Amino-1,2-diphenylethanol, L-(S)-Aspartic acid, monohydrate'
_chemical_name_systematic
;
(1<i>S</i>,2<i>R</i>)-2-Hydroxy-1,2-diphenylethan-1-aminium
(<i>S</i>)-2-azaniumylbutanedioate monohydrate
;
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 96.070(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.310(8)
_cell_length_b                   5.2661(10)
_cell_length_c                   9.2792(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      34.63
_cell_measurement_theta_min      28.23
_cell_volume                     889.7(4)
_computing_cell_refinement
;
CAD4 (Enraf--Nonius, 1994)
;
_computing_data_collection
;
CAD4 (Enraf--Nonius, 1994)
;
_computing_data_reduction
;
XCAD4 (Harms & Wocadlo, 1995)
;
_computing_molecular_graphics
;
ORTEP-3 for windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
<i>PLATON</i> (Spek, 2009), <i>WinGX</i> (Farrugia, 2012) and
<i>publCIF</i>
(Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS86 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'non-profiled \w/2\t scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2114
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.878
_diffrn_reflns_theta_min         2.427
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North <i>et al.</i>,  1968)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.36
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.133
_refine_ls_abs_structure_details
;
No quotients, so Flack (1983) parameter determined by classical
intensity fit
;
_refine_ls_abs_structure_Flack   0.1(2)
_refine_ls_extinction_coef       0.0104(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
(SHELXL2017; Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     272
_refine_ls_number_reflns         2051
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0517P)^2^+0.0743P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0788
_reflns_number_gt                1907
_reflns_number_total             2051
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5398sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2311510