Intermolecular fluoroamination of allenes towards substituted vinyl fluorides
Tiwari, Vibha; Bingham, Jacob T.; Vyas, Shubham; Singh, Anand; Organic & Biomolecular Chemistry 18 (2020) 9044–9049; doi:10.1039/D0OB01697G

data_7157740
_publ_section_title
;
 Intermolecular fluoroamination of allenes towards substituted vinyl
 fluorides
;
_journal_issue                   44
_journal_name_full               'Organic &amp; Biomolecular Chemistry'
_journal_page_first              9044
_journal_page_last               9049
_journal_paper_doi               10.1039/D0OB01697G
_journal_volume                  18
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C26 H24 F N3'
_chemical_formula_sum            'C26 H24 F N3'
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_space_group_name_Hall           'P 2ac 2ab'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-05-08 deposited with the CCDC.	2020-10-30 downloaded from the CCDC.
;
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_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   17.422(2)
_cell_length_c                   22.161(2)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.51
_cell_volume                     2164.3(4)
_computing_cell_refinement       'Bruker SAINT'
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_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.1182
_diffrn_reflns_Laue_measured_fraction_full 0.979
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_diffrn_reflns_point_group_measured_fraction_full 0.981
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_diffrn_reflns_theta_min         2.178
_exptl_absorpt_coefficient_mu    0.078
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_exptl_absorpt_correction_T_min  0.6644
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_density_diffrn    1.220
_exptl_crystal_description       prism
_exptl_crystal_F_000             840
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_exptl_crystal_size_min          0.11
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_refine_diff_density_min         -0.239
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_refine_ls_abs_structure_details
;
 Flack x determined using 635 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(10)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3856
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0349P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1217
_reflns_Friedel_coverage         0.716
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                2713
_reflns_number_total             3856
_reflns_threshold_expression     'I > 2\s(I)'
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