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_7203869
_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 H24 N1 O3       '
_chemical_formula_weight         326.00
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_type_scat_source           'International Tables (1974)'
_cell_angle_alpha                90.000000(0)
_cell_angle_beta                 110.57(1)
_cell_angle_gamma                90.000000(0)
_cell_formula_units_Z            4
_cell_length_a                   19.831(2)
_cell_length_b                   5.786(1)
_cell_length_c                   16.453(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      30
_cell_measurement_theta_min      1.5
_cell_volume                     1767.5(4)
_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
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_diffrn_orient_matrix_UB_12      0.03620
_diffrn_orient_matrix_UB_13      0.06347
_diffrn_orient_matrix_UB_21      -0.05083
_diffrn_orient_matrix_UB_22      0.00851
_diffrn_orient_matrix_UB_23      -0.00164
_diffrn_orient_matrix_UB_31      0.00124
_diffrn_orient_matrix_UB_32      -0.16877
_diffrn_orient_matrix_UB_33      0.01351
_diffrn_radiation_type           'Cu K-alpha'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1743
_diffrn_reflns_theta_max         51.50
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_type   'numerical (from crystal size)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_meas      1.224
_exptl_crystal_description       Needle
_exptl_crystal_size_max          2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     None
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_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     216
_refine_ls_number_reflns         1546
_refine_ls_R_factor_obs          0.061
_refine_ls_shift/esd_max         0.1841
_refine_ls_shift/esd_mean        0.0271
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.074
_reflns_number_observed          1546
_reflns_number_total             1604
_reflns_observed_criterion       refl_observed_if_I_>_1.50_sigma(I)
_cod_data_source_file            a905566e.txt
_cod_data_source_block           AIip
_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_cell_volume        1767.7(5)
_cod_original_sg_symbol_H-M      'C 2           '
_cod_database_code               7203869