Nickel-Catalyzed C-Alkylation of Nitroalkanes with Unactivated Alkyl Iodides.
Rezazadeh, Sina; Devannah, Vijayarajan; Watson, Donald A.; Journal of the American Chemical Society  (2017) –; doi:10.1021/jacs.7b04312

data_4126204
_publ_section_title
;
 Nickel-Catalyzed C-Alkylation of Nitroalkanes with Unactivated Alkyl
 Iodides.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b04312
_journal_year                    2017
_chemical_formula_sum            'C13 H15 F I N O'
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_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   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4052(4)
_cell_length_b                   9.1917(2)
_cell_length_c                   9.8522(3)
_cell_measurement_reflns_used    9831
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      74.67
_cell_measurement_theta_min      2.97
_cell_volume                     1348.33(6)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
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_diffrn_reflns_limit_h_min       -19
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_diffrn_reflns_limit_l_min       -12
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.907
_diffrn_reflns_theta_min         5.656
_exptl_absorpt_coefficient_mu    18.646
_exptl_absorpt_correction_T_max  0.7539
_exptl_absorpt_correction_T_min  0.3875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX3 (Bruker, 2015)'
_exptl_crystal_colour            colourless
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_exptl_crystal_description       rod
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_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.054
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_refine_diff_density_min         -1.056
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2759
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0522
_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^)+(0.0874P)^2^+2.0807P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1543
_refine_ls_wR_factor_ref         0.1600
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_reflns_number_total             2759
_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_estimated_absorpt_t_max   0.433
_shelx_res_checksum              17274
_shelx_hkl_checksum              7100