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_1513155
_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         'C8 H11 N O5'
_chemical_formula_sum            'C8 H11 N O5'
_chemical_formula_weight         201.18
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
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_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'
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_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 93.918(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_measurement_reflns_used    5076
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.346
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_computing_cell_refinement       'SAINT V7.68A'
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_computing_molecular_graphics    'XP in SHELXTL Version 2009/11'
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart Apex II with D8-Goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'INCOATEC mirrors'
_diffrn_radiation_source         'INCOATEC Mo Microsource'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            15333
_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.377
_diffrn_reflns_theta_min         2.346
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6343
_exptl_absorpt_correction_type   multi-scan
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'SADABS-2008/2 Sheldrick G&#x00C3;&#x00B6;ttingen'
_exptl_crystal_colour            colourless
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_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.314
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_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_restraints     704
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0497
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_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^)+(0.0363P)^2^+0.6300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1109
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1995
_reflns_number_total             2268
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           DK_JKC17
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_shelx_estimated_absorpt_t_min   0.988
_shelx_estimated_absorpt_t_max   0.999
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_shelx_res_checksum              70316
_shelx_hkl_checksum              58214