Five-Bond Cleavage in Copper-Catalyzed Skeletal Rearrangement of O-Propargyl Arylaldoximes to β-Lactams
Itaru Nakamura; Toshiharu Araki; Masahiro Terada; Journal of the American Chemical Society 131 (2009) 2804–2805; doi:10.1021/ja900133m

data_4103994
_publ_contact_author_address
;

Department of Chemistry
Graduate School of Science
Tohoku University
Sendai 980-8578
Japan
;
_publ_contact_author_email
;
itaru-n@mail.tains.tohoku.ac.jp
;
_publ_contact_author_name
;
Itaru Nakamura
;
_publ_contact_author_phone
;
+81(0)22 7956754
;
_publ_section_title
;
 Five-Bond Cleavage in Copper-Catalyzed Skeletal Rearrangement of
 O-Propargyl Arylaldoximes to \b-Lactams
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2804
_journal_page_last               2805
_journal_paper_doi               10.1021/ja900133m
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C24 H18 F3 N O2 '
_chemical_formula_sum            'C24 H18 F3 N O2'
_chemical_formula_weight         409.41
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                79.398(11)
_cell_angle_beta                 80.237(11)
_cell_angle_gamma                79.763(12)
_cell_formula_units_Z            4
_cell_length_a                   9.800(3)
_cell_length_b                   9.819(3)
_cell_length_c                   21.005(8)
_cell_measurement_reflns_used    4903
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     1935.4(11)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR2004
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            28460
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             848.00
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.58
_refine_diff_density_min         -0.84
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     577
_refine_ls_number_reflns         8737
_refine_ls_R_factor_gt           0.0932
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0106Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2926
_reflns_number_gt                5710
_reflns_number_total             8737
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja900133m_si_002.cif
_cod_data_source_block           '__a'
_cod_original_cell_volume        1935.3(12)
_cod_original_formula_sum        'C24 H18 F3 N O2 '
_cod_database_code               4103994