Dielectrically Controlled Enantiomeric Resolution (DCR) of (R)- and (S)-2-Methylpyrrolidine by (R,R)-Tartaric Acid
Sakurai, Rumiko; Yuzawa, Atsushi; Sakai, Kenichi; Hirayama, Noriaki; Crystal Growth & Design 6 (2006) 1606–; doi:10.1021/cg060041s

data_4511432
_publ_section_title
;
 Dielectrically Controlled Enantiomeric Resolution (DCR) of (R)- and
 (S)-2-Methylpyrrolidine by (R,R)-Tartaric Acid
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1606
_journal_paper_doi               10.1021/cg060041s
_journal_volume                  6
_journal_year                    2006
_chemical_formula_moiety         'C9 H19 N O7 '
_chemical_formula_sum            'C9 H19 N O7'
_chemical_formula_weight         253.25
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   7.322(4)
_cell_length_b                   7.666(5)
_cell_length_c                   21.706(12)
_cell_measurement_reflns_used    4613
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      65.2
_cell_measurement_theta_min      6.4
_cell_volume                     1218.4(12)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.080
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10428
_diffrn_reflns_theta_full        68.22
_diffrn_reflns_theta_max         68.22
_exptl_absorpt_coefficient_mu    1.029
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             544.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.25
_refine_ls_extinction_coef       -19(3)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   0.843
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     162
_refine_ls_number_reflns         673
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0989
_reflns_number_gt                665
_reflns_number_total             2105
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg060041ssi20060122_090600.cif
_cod_data_source_block
'_(S)-2-methylpyrrolidine:(R,R)-tartaric_acid:H2O'
_cod_original_cell_volume        1218.5(12)
_cod_original_formula_sum        'C9 H19 N O7 '
_cod_database_code               4511432