Crystal Structures of the Salts of Chiral Primary Amines with Achiral Carboxylic Acids: Recognition of the Commonly-Occurring Supramolecular Assemblies of Hydrogen-Bond Networks and Their Role in the Formation of Conglomerates
Kazushi Kinbara; Yukihiko Hashimoto; Makoto Sukegawa; Hiroyuki Nohira; Kazuhiko Saigo; Journal of the American Chemical Society 118 (1996) 3441–3449; doi:10.1021/ja9539960

data_4117129
_publ_section_title
;
 Crystal Structures of the Salts of Chiral Primary Amines with Achiral
 Carboxylic Acids: Recognition of the Commonly-Occurring Supramolecular
 Assemblies of Hydrogen-Bond Networks and Their Role in the Formation of
 Conglomerates
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3441
_journal_page_last               3449
_journal_paper_doi               10.1021/ja9539960
_journal_volume                  118
_journal_year                    1996
_chemical_compound_source
'(+-)-1-phenylethylammonium 1,1-diphenylacetate 1a-10e'
_chemical_formula_sum            'C22 H23 N O2'
_chemical_formula_weight         333.00
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90(0)
_cell_angle_beta                 102.76(1)
_cell_angle_gamma                90(0)
_cell_formula_units_Z            4
_cell_length_a                   21.224(3)
_cell_length_b                   5.917(1)
_cell_length_c                   15.326(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      30
_cell_measurement_theta_min      25
_cell_volume                     1877.1(5)
_computing_cell_refinement       Crystan-GM
_computing_data_collection       Crystan-GM
_computing_data_reduction        Crystan-GM
_computing_molecular_graphics    Crystan-GM
_computing_publication_material  Crystan-GM
_computing_structure_refinement  Crystan-GM
_computing_structure_solution    Crystan-GM
_diffrn_measurement_device       'Mac Science MXC18'
_diffrn_measurement_method       theta/omega
_diffrn_radiation_type           ' Cu K-alpha '
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.06
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3307
_diffrn_reflns_theta_max         65
_exptl_absorpt_coefficient_mu    5.579
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            none
_exptl_crystal_density_diffrn    1.18
_exptl_crystal_density_meas      1.18
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.800000
_exptl_crystal_size_mid          0.200000
_exptl_crystal_size_min          0.200000
_refine_diff_density_max         -0.29
_refine_diff_density_min         0.31
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   0.15764E+02
_refine_ls_hydrogen_treatment    fixed
_refine_ls_number_parameters     226
_refine_ls_number_reflns         1848
_refine_ls_R_factor_obs          0.0853
_refine_ls_shift/esd_max         0.0468
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      ' Count statistics    '
_refine_ls_wR_factor_obs         0.0792
_reflns_number_observed          2510
_reflns_number_total             2774
_reflns_observed_criterion       refl_observed_if_F_>_3.00_sigma(F)
_cod_data_source_file            ja9539960_08.cif
_cod_data_source_block           dpapea
_cod_original_sg_symbol_H-M      ' P 21/a '
_cod_original_formula_sum        ' C22 H23 N1 O2                            '
_cod_database_code               4117129