General Route for Preparing β-Nitrocarbonyl Compounds Using Copper Thermal Redox Catalysis.
Gietter, Amber A. S.; Gildner, Peter G.; Cinderella, Andrew P.; Watson, Donald A.; Organic letters 16 (2014) 3166–3169; doi:10.1021/ol5014153

data_1516339
_publ_section_title
;
 General Route for Preparing \b-Nitrocarbonyl Compounds Using Copper
 Thermal Redox Catalysis.
;
_journal_issue                   11
_journal_name_full               'Organic letters'
_journal_page_first              3166
_journal_page_last               3169
_journal_paper_doi               10.1021/ol5014153
_journal_volume                  16
_journal_year                    2014
_chemical_absolute_configuration syn
_chemical_formula_sum            'C12 H15 N O3'
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_space_group_crystal_system      monoclinic
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_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
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_cell_length_b                   6.5654(5)
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_cell_measurement_temperature    200(2)
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_cell_volume                     586.92(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Bruker SHELXTL'
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_diffrn_ambient_temperature      200(2)
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_diffrn_measured_fraction_theta_max 0.932
_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  0.0305
_diffrn_reflns_av_unetI/netI     0.0356
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_diffrn_reflns_point_group_measured_fraction_max 0.855
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_exptl_absorpt_correction_T_max  0.7538
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_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
_exptl_crystal_F_000             236
_exptl_crystal_size_max          0.421
_exptl_crystal_size_mid          0.134
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_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.072(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2033
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_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1015
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1754P)^2^+0.7040P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                1791
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_cod_data_source_block           donw034SS
_cod_depositor_comments
'Adding full bibliography for 1516339--1516342.cif.'
_cod_database_code               1516339
_shelx_estimated_absorpt_t_min   0.746
_shelx_estimated_absorpt_t_max   0.918
_shelxl_version_number           2013-4
_shelx_res_checksum              93352
_shelx_hkl_checksum              39556