Molecular mechanism of dielectrically controlled optical resolution (DCR).
Sakai, Kenichi; Sakurai, Rumiko; Akimoto, Toshio; Hirayama, Noriaki; Organic & biomolecular chemistry 3 (2005) 360–365; doi:10.1039/b412827c

data_7150088
_publ_section_title
;
 Molecular mechanism of dielectrically controlled optical resolution
 (DCR).
;
_journal_issue                   2
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              360
_journal_page_last               365
_journal_paper_doi               10.1039/b412827c
_journal_volume                  3
_journal_year                    2005
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C22 H31 N3 O6 S '
_chemical_formula_sum            'C22 H31 N3 O6 S'
_chemical_formula_weight         465.56
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             2004-03-02
_audit_creation_method           'by CrystalStructure 3.6.0'
_cell_angle_alpha                90
_cell_angle_beta                 100.305(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.723(1)
_cell_length_b                   5.3119(3)
_cell_length_c                   17.908(1)
_cell_measurement_reflns_used    7356
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      67.6
_cell_measurement_theta_min      2.5
_cell_volume                     1190.76(13)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR-92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9155
_diffrn_measured_fraction_theta_max 0.9155
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.059
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26744
_diffrn_reflns_theta_full        68.22
_diffrn_reflns_theta_max         68.22
_exptl_absorpt_coefficient_mu    1.565
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.468
_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    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             496.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.85
_refine_diff_density_min         -0.68
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1573 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.03(4)
_refine_ls_goodness_of_fit_ref   1.389
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     322
_refine_ls_number_reflns         2478
_refine_ls_R_factor_gt           0.0800
_refine_ls_shift/su_max          0.0160
_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         0.1540
_reflns_number_gt                2458
_reflns_number_total             3818
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b412827c.txt
_cod_data_source_block           (S)-1:(S)-2
_cod_original_cell_volume        1190.8(2)
_cod_original_formula_sum        'C22 H31 N3 O6 S '
_cod_database_code               7150088