Enantiopure O-Substituted Phenylphosphonothioic Acids: Chiral Recognition Ability during Salt Crystallization and Chiral Recognition Mechanism
Yuka Kobayashi; Fumi Morisawa; Kazuhiko Saigo; Journal of Organic Chemistry 71 (2006) 606–615; doi:10.1021/jo052020v

data_4021407
_publ_contact_author_address
;
    Hongo, 7-3-1, Bunkyo, Tokyo, Japan
;
_publ_contact_author_email       'saigo@chiral.t.u-tokyo.ac.jp '
_publ_contact_author_fax         +81-3-5802-3348
_publ_contact_author_name        'Kazuhiko Saigo'
_publ_contact_author_phone       +81-3-5841-7266
_publ_section_title
;
 Enantiopure O-Substituted Phenylphosphonothioic Acids:
 Chiral Recognition Ability during Salt Crystallization
 and Chiral Recognition Mechanism
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              606
_journal_page_last               615
_journal_paper_doi               10.1021/jo052020v
_journal_volume                  71
_journal_year                    2006
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C20 H22 N O2 P S '
_chemical_formula_sum            'C20 H22 N O2 P S'
_chemical_formula_weight         371.43
_chemical_name_common
;
(S)-1-phenylethylammonium_(Rp)-O-ethyl phenylphosphonothioate
;
_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'
_audit_creation_date             2005-11-08
_audit_creation_method           'by CrystalStructure 3.6.0'
_cell_angle_alpha                90
_cell_angle_beta                 112.000(0)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.8190(13)
_cell_length_b                   6.4170(6)
_cell_length_c                   14.091(2)
_cell_measurement_temperature    296.1
_cell_volume                     1074.7(2)
_computing_cell_refinement       Unknown
_computing_data_collection       Unknown
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9002
_diffrn_measured_fraction_theta_max 0.9002
_diffrn_measurement_device_type  'Mac Science DIP-2030'
_diffrn_measurement_method       'Imageing plate (omega-scan)'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2139
_diffrn_reflns_theta_full        26.30
_diffrn_reflns_theta_max         26.30
_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            nONE
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       nONE
_exptl_crystal_F_000             392.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.80
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    calc
_refine_ls_number_parameters     248
_refine_ls_number_reflns         1390
_refine_ls_R_factor_gt           0.0910
_refine_ls_shift/su_max          0.0270
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0100Fo^2^ + 1.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1220
_reflns_number_gt                1390
_reflns_number_total             2138
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo052020vsi20051117_111416_12.cif
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C20 H22 N O2 P S '
_cod_database_code               4021407