cis-Specific cyanofluorination of vinyl azides enabled by electron-donor-acceptor complexes: synthesis of α-azido-β-fluoronitriles
Wu, Shu-Wei; Liu, Jia-Li; Liu, Feng; Chem. Commun.  (2017) –; doi:10.1039/C7CC07165E

data_7120832
_publ_section_title
;
 cis-Specific cyanofluorination of vinyl azides enabled by
 electron-donor-acceptor complexes: synthesis of
 \a-azido-\b-fluoronitriles
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC07165E
_journal_year                    2017
_chemical_formula_moiety         'C19 H16 Br F N4 O'
_chemical_formula_sum            'C19 H16 Br F N4 O'
_chemical_formula_weight         415.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1q3c8g
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-10-26 deposited with the CCDC.
2017-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.040(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   11.6849(11)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.19
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_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0245
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_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
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_diffrn_reflns_theta_min         2.186
_exptl_absorpt_coefficient_mu    2.049
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_description       block
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_refine_diff_density_max         1.017
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_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         4643
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1800P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.2302
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3698
_reflns_number_total             4643
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc07165e2.cif
_cod_data_source_block           t_sq
_cod_database_code               7120832
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.578
_shelx_estimated_absorpt_t_max   0.821
_shelx_res_checksum              10859
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