Donor-Substituted Nitrocyclopropanes: Immediate Ring-Enlargement to Cyclic Nitronates
Schmidt, Christian D.; Kaschel, Johannes; Schneider, Tobias F.; Kratzert, Daniel; Stalke, Dietmar; Werz, Daniel B.; Organic Letters 15 (2013) 6098–; doi:10.1021/ol402990j

data_1513156
_publ_section_title
;
 Donor-Substituted Nitrocyclopropanes: Immediate Ring-Enlargement to
 Cyclic Nitronates
;
_journal_issue                   23
_journal_name_full               'Organic Letters'
_journal_page_first              6098
_journal_paper_doi               10.1021/ol402990j
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C10 H14 N2 O5'
_chemical_formula_sum            'C10 H14 N2 O5'
_chemical_formula_weight         242.23
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
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_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
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_cell_angle_beta                 102.544(2)
_cell_angle_gamma                90
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_computing_molecular_graphics    xp
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_computing_structure_solution    'SHELXT-2012 (Sheldrick, 2012)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart APEXII Ultra'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_min       -13
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_diffrn_reflns_limit_l_min       -11
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
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_diffrn_reflns_theta_min         2.592
_diffrn_source                   'Bruker TXS Mo rotating anode'
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7018
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2012/1
_exptl_crystal_colour            colorless
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_refine_ls_number_reflns         2581
_refine_ls_number_restraints     91
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_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0358
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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^)+(0.0285P)^2^+0.5583P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
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_reflns_number_total             2581
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol402990j_si_003.cif
_cod_data_source_block           DK_CSA_092
_cod_database_code               1513156
_shelx_estimated_absorpt_t_min   0.975
_shelx_estimated_absorpt_t_max   0.993
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_shelx_res_checksum              4755
_shelx_hkl_checksum              18955