Chiral discrimination of 2-arylalkanoic acids by (1S,2R)-1-aminoindan-2-ol through the formation of a consistent columnar supramolecular hydrogen-bond network †
Kinbara, Kazushi; Kobayashi, Yuka; Saigo, Kazuhiko; Journal of the Chemical Society, Perkin Transactions 2  (2000) 111–; doi:10.1039/a905566e

data_7203868
_publ_section_title
;
 Chiral discrimination of 2-arylalkanoic acids by
 (1S,2R)-1-aminoindan-2-ol through the formation of a consistent
 columnar supramolecular hydrogen-bond network&#x200A;&#x2020;
;
_journal_issue                   1
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              111
_journal_paper_doi               10.1039/a905566e
_journal_year                    2000
_chemical_compound_source        'Saigo laboratory'
_chemical_formula_moiety         'C20 H25 N1 O3       '
_chemical_formula_weight         327.00
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'A 2y'
_symmetry_space_group_name_H-M   'A 1 2 1'
_atom_type_scat_source           'International Tables (1974)'
_cell_angle_alpha                90.000000(0)
_cell_angle_beta                 101.22(2)
_cell_angle_gamma                90.000000(0)
_cell_formula_units_Z            4
_cell_length_a                   17.045(4)
_cell_length_b                   6.148(2)
_cell_length_c                   17.931(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      30
_cell_measurement_theta_min      1
_cell_volume                     1843.1(9)
_computing_cell_refinement       'MXC(MAC Science)'
_computing_data_collection       'MXC(MAC Science)'
_computing_data_reduction        Crystan
_computing_molecular_graphics    Crystan
_computing_publication_material  Crystan
_computing_structure_refinement  Crystan
_computing_structure_solution    Crystan
_diffrn_measurement_device       'Mac Science MXC18'
_diffrn_measurement_method       theta/2theta
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      -0.01869
_diffrn_orient_matrix_UB_12      0.02324
_diffrn_orient_matrix_UB_13      0.05094
_diffrn_orient_matrix_UB_21      0.05244
_diffrn_orient_matrix_UB_22      -0.02639
_diffrn_orient_matrix_UB_23      0.03126
_diffrn_orient_matrix_UB_31      0.01153
_diffrn_orient_matrix_UB_32      0.15881
_diffrn_orient_matrix_UB_33      -0.00225
_diffrn_radiation_type           'Cu K-alpha'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            1799
_diffrn_reflns_theta_max         51.41
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_type   'numerical (from crystal size)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_meas      1.178
_exptl_crystal_description       Needle
_exptl_crystal_size_max          2
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   1.252
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     219
_refine_ls_number_reflns         1571
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.1826
_refine_ls_shift/esd_mean        0.0244
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.052
_reflns_number_observed          1571
_reflns_number_total             1648
_reflns_observed_criterion       refl_observed_if_I_>_1.50_sigma(I)
_cod_data_source_file            a905566e.txt
_cod_data_source_block           (1S,2R)-2/(R)-4b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_weighting_scheme' value 'Unit' changed to 'unit'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 24 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2           '
_cod_database_code               7203868