Facile resolution of racemic terbutaline and a study of molecular recognition through chiral supramolecules based on enantiodifferentiating self-assemblyElectronic supplementary information (ESI) available: 1) 1H and 13C NMR analyses of (R)-1·4 and (S)-1·4; 2) ORTEP views and stacking structures of crystals 5, 7 and 8; 3) DSC and TG analyses of the more- and less-soluble salts. See http://www.rsc.org/suppdata/ob/b2/b211327a/
Liao, Jian; Peng, Xiaohua; Zhang, Juhua; Yu, Kaibei; Cui, Xin; Zhu, Jin; Deng, Jingen; Organic & Biomolecular Chemistry 1 (2003) 1080–; doi:10.1039/b211327a

data_7150479
_publ_section_title
;
 Facile resolution of racemic terbutaline and a study of molecular
 recognition through chiral supramolecules based on
 enantiodifferentiating self-assemblyElectronic supplementary
 information (ESI) available: 1) 1H and 13C NMR analyses of
 (R)-1&#x00B7;4 and (S)-1&#x00B7;4; 2) ORTEP views and stacking
 structures of crystals 5, 7 and 8; 3) DSC and TG analyses of the more-
 and less-soluble salts. See
 http://www.rsc.org/suppdata/ob/b2/b211327a/
;
_journal_issue                   6
_journal_name_full               'Organic &amp;  Biomolecular Chemistry'
_journal_page_first              1080
_journal_paper_doi               10.1039/b211327a
_journal_volume                  1
_journal_year                    2003
_chemical_formula_sum            'C35 H45 N O13'
_chemical_formula_weight         687.72
_chemical_melting_point          166.4(6)
_chemical_name_common            'Crystal 8 ((R)-1/4)'
_chemical_name_systematic
; 
Inclusion complex of (R)-alpha-[[(1,1-dimethylethyl)amino]methyl]- 
3,5-dihydroxybenzenemethanol (2S,3S)-di-O-toluoyl tartrate hydrate and acetone 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.810(1)
_cell_length_b                   21.431(4)
_cell_length_c                   21.948(3)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      12.47
_cell_measurement_theta_min      2.77
_cell_volume                     3673.6(10)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            4670
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        4.46
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_meas      calculated
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(10)
_refine_ls_extinction_coef       0.0076(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.862
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         4288
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.865
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0595P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1124
_reflns_number_gt                2430
_reflns_number_total             4288
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b211327a.txt
_cod_data_source_block           y1003
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '165.8-167.0' was changed to
'166.4(6)' - the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7150479