Trifluoromethylation of Secondary Nitroalkanes.
Gietter-Burch, Amber A S; Devannah, Vijayarajan; Watson, Donald A.; Organic letters 19 (2017) 2957–2960; doi:10.1021/acs.orglett.7b01196

data_1546233
_publ_section_title
;
 Trifluoromethylation of Secondary Nitroalkanes.
;
_journal_issue                   11
_journal_name_full               'Organic letters'
_journal_page_first              2957
_journal_page_last               2960
_journal_paper_doi               10.1021/acs.orglett.7b01196
_journal_volume                  19
_journal_year                    2017
_chemical_formula_sum            'C20 H20 F3 N O4'
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_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
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_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_hydrogens   mixed
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_cell_length_c                   27.3243(9)
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    200(2)
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_cell_measurement_theta_min      4.44
_cell_volume                     1854.31(10)
_computing_cell_refinement       'Bruker SAINT'
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_diffrn_ambient_temperature      200(2)
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_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.965
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_diffrn_reflns_limit_k_min       -7
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_diffrn_reflns_limit_l_min       -33
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_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.679
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_diffrn_reflns_theta_min         3.236
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_exptl_absorpt_correction_T_max  0.7539
_exptl_absorpt_correction_T_min  0.7191
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.311
_exptl_crystal_size_mid          0.295
_exptl_crystal_size_min          0.268
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.212
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_refine_ls_extinction_coef       0.0036(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3643
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0858P)^2^+0.5861P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1433
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3184
_reflns_number_total             3643
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol7b01196_si_002.cif
_cod_data_source_block           donw058
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_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.744
_shelx_estimated_absorpt_t_max   0.773
_shelx_res_checksum              99503
_shelx_hkl_checksum              34295