Nitrone Cycloadditions to 1,2-Diphenylcyclopropenes and Subsequent Transformations of the Isoxazolidine Cycloadducts
Vyacheslav V. Diev; Oksana N. Stetsenko; Tran Q. Tung; Jürgen Kopf; Rafael R. Kostikov; Alexander P. Molchanov; Journal of Organic Chemistry 73 (2008) 2396–2399; doi:10.1021/jo702379d

data_4023327
_publ_section_title
;
 Nitrone Cycloadditions to 1,2-Diphenylcyclopropenes and Subsequent
 Transformations of the Isoxazolidine Cycloadducts
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2396
_journal_page_last               2399
_journal_paper_doi               10.1021/jo702379d
_journal_volume                  73
_journal_year                    2008
_chemical_formula_sum            'C24 H23 N O'
_chemical_formula_weight         341.43
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.1340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2505(4)
_cell_length_b                   14.0328(6)
_cell_length_c                   13.0709(5)
_cell_measurement_temperature    153(2)
_cell_volume                     1875.27(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0965
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            46035
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.9784
_exptl_absorpt_correction_T_min  0.9644
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         5473
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0610P)^2^+0.3357P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1237
_reflns_number_gt                4693
_reflns_number_total             5473
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo702379d-File003.cif
_cod_data_source_block           kost70
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4023327