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_4117124
_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 benzoate 1a-9a'
_chemical_formula_sum            'C15 H17 N O2'
_chemical_formula_weight         243.00
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ab'
_symmetry_space_group_name_H-M   'P b n 21'
_cell_angle_alpha                90(0)
_cell_angle_beta                 90(0)
_cell_angle_gamma                90(0)
_cell_formula_units_Z            4
_cell_length_a                   14.645(4)
_cell_length_b                   15.402(5)
_cell_length_c                   6.142(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      30
_cell_measurement_theta_min      25
_cell_volume                     1385.4(7)
_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  0.00
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1417
_diffrn_reflns_theta_max         130
_exptl_absorpt_coefficient_mu    5.848
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            none
_exptl_crystal_density_diffrn    1.16
_exptl_crystal_density_meas      1.16
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.500000
_exptl_crystal_size_mid          0.200000
_exptl_crystal_size_min          0.200000
_refine_diff_density_max         -0.16
_refine_diff_density_min         0.10
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   0.74424E+01
_refine_ls_hydrogen_treatment    fixed
_refine_ls_number_parameters     171
_refine_ls_number_reflns         1038
_refine_ls_R_factor_obs          0.0460
_refine_ls_shift/esd_max         0.0177
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      ' Count statistics    '
_refine_ls_wR_factor_obs         0.0380
_reflns_number_observed          1206
_reflns_number_total             1262
_reflns_observed_criterion       refl_observed_if_F_>_1.50_sigma(F)
_cod_data_source_file            ja9539960_03.cif
_cod_data_source_block           bar.fin
_cod_original_cell_volume        1385.3(8)
_cod_original_sg_symbol_H-M      ' P b n 21'
_cod_original_formula_sum        ' C15 H17 N1 O2                            '
_cod_database_code               4117124