N-Difluoromethylthiophthalimide: A Shelf-Stable, Electrophilic Reagent for Difluoromethylthiolation.
Zhu, Dianhu; Gu, Yang; Lu, Long; Shen, Qilong; Journal of the American Chemical Society  (2015) 150818092125007–; doi:10.1021/jacs.5b03170

data_4124281
_publ_section_title
;
 N-Difluoromethylthiophthalimide: A Shelf-Stable, Electrophilic Reagent
 for Difluoromethylthiolation.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              150818092125007
_journal_paper_doi               10.1021/jacs.5b03170
_journal_year                    2015
_chemical_formula_sum            'C9 H5 F2 N O2 S'
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_atom_sites_solution_hydrogens   geom
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_cell_length_c                   13.1908(18)
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_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
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_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_theta_max         25.990
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_exptl_absorpt_correction_T_min  0.6271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
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_exptl_crystal_description       prismatic
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_refine_diff_density_max         0.297
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1814
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0573P)^2^+0.1630P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1096
_reflns_Friedel_coverage         0.000
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_reflns_number_total             1814
_reflns_threshold_expression     'I > 2\s(I)'
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