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_7150091
_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         'C16 H17 N O4 S '
_chemical_formula_sum            'C16 H17 N O4 S'
_chemical_formula_weight         319.37
_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'
_audit_creation_date             2004-02-07
_audit_creation_method           'by CrystalStructure 3.6.0'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.212(4)
_cell_length_b                   13.5426(8)
_cell_length_c                   22.162(2)
_cell_measurement_reflns_used    9016
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      67.8
_cell_measurement_theta_min      2.0
_cell_volume                     1564.3(12)
_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    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9843
_diffrn_measured_fraction_theta_max 0.9843
_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  0.086
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32768
_diffrn_reflns_theta_full        68.05
_diffrn_reflns_theta_max         68.05
_exptl_absorpt_coefficient_mu    1.997
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.462
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             672.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.50
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1110 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_coef       22(6)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     224
_refine_ls_number_reflns         2253
_refine_ls_R_factor_gt           0.0560
_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         0.1090
_reflns_number_gt                2242
_reflns_number_total             2805
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b412827c.txt
_cod_data_source_block           (S)-2:(S)-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'psi-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1564(1)
_cod_original_formula_sum        'C16 H17 N O4 S '
_cod_database_code               7150091