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_7150090
_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         'C6 H13 Cl N2 O '
_chemical_formula_sum            'C6 H13 Cl N2 O'
_chemical_formula_weight         164.63
_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                   5.0426(6)
_cell_length_b                   7.6092(7)
_cell_length_c                   21.615(3)
_cell_measurement_reflns_used    7956
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      67.9
_cell_measurement_theta_min      5.8
_cell_volume                     829.37(17)
_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 0.9808
_diffrn_measured_fraction_theta_max 0.9808
_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  0.065
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18438
_diffrn_reflns_theta_full        68.18
_diffrn_reflns_theta_max         68.18
_exptl_absorpt_coefficient_mu    3.588
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.480
_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    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             352.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.30
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  553 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1233
_refine_ls_R_factor_gt           0.0460
_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         0.0920
_reflns_number_gt                1228
_reflns_number_total             1474
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b412827c.txt
_cod_data_source_block           (R)-1:(R)-1
_cod_original_cell_volume        829.4(2)
_cod_original_formula_sum        'C6 H13 Cl N2 O '
_cod_database_code               7150090