Achieving regio- and stereo-control in the fluorination of aziridines under acidic conditions.
Okoromoba, Otome E.; Li, Zhou; Robertson, Nicole; Mashuta, Mark S.; Couto, Uenifer R.; Tormena, Cláudio F; Xu, Bo; Hammond, Gerald B.; Chemical communications (Cambridge, England) 52 (2016) 13353–13356; doi:10.1039/c6cc07855a

data_7125248
_publ_section_title
;
 Achieving regio- and stereo-control in the fluorination of aziridines
 under acidic conditions.
;
_journal_issue                   91
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              13353
_journal_page_last               13356
_journal_paper_doi               10.1039/c6cc07855a
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C26 H36 F2 N2 O6 S2'
_chemical_formula_sum            'C26 H36 F2 N2 O6 S2'
_chemical_formula_weight         574.69
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
 <i>CrysAlis PRO</i> (Agilent, 2013) 
;
_audit_update_record
;
2016-07-01 deposited with the CCDC.
2016-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                105.544(6)
_cell_angle_beta                 93.657(5)
_cell_angle_gamma                100.435(5)
_cell_formula_units_Z            2
_cell_length_a                   6.3281(4)
_cell_length_b                   12.8693(9)
_cell_length_c                   17.8671(10)
_cell_measurement_reflns_used    5568
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.8890
_cell_measurement_theta_min      3.5210
_cell_volume                     1368.94(16)
_computing_cell_refinement       '<i>CrysAlis PRO</i> (Agilent, 2013)'
_computing_data_collection       '<i>CrysAlis PRO</i> (Agilent, 2013)'
_computing_data_reduction        '<i>CrysAlis PRO</i> (Agilent, 2013)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and Mercury (Macrae<i>et al.</i>, 2006)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL-97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS-97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2836
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
  1 omega  -21.00   17.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.0884  -57.0000  -90.0000 38

  2 omega   12.00   37.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -        9.4009  -77.0000   90.0000 25

  3 omega   30.00   56.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -        9.4009   57.0000  -30.0000 26

  4 omega  -19.00   38.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -        9.4009  -57.0000  -90.0000 57

  5 omega  -60.00   26.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -        9.4009  -57.0000   60.0000 86

  6 omega   -7.00   88.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -        9.4009   77.0000 -180.0000 95

  7 omega  -83.00   14.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.0884  -57.0000   90.0000 97

  8 omega  -65.00   39.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -        9.4009  -57.0000 -150.0000 104

;
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18222
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         3.37
_exptl_absorpt_coefficient_mu    0.252
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Version 1.171.36.32 SCALE3 ABSPACK
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             608
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         5177
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0146P)^2^+0.7143P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0811
_reflns_number_gt                3840
_reflns_number_total             5177
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c6cc07855a2.cif
_cod_data_source_block           gbh33rta_2l
_cod_original_cell_volume        1368.94(15)
_cod_database_code               7125248