Catalytic Asymmetric Ring-Opening of meso-Aziridines with Malonates under Heterodinuclear Rare Earth Metal Schiff Base Catalysis
Yingjie Xu; Luqing Lin; Motomu Kanai; Shigeki Matsunaga; Masakatsu Shibasaki; Journal of the American Chemical Society 133 (2011) 5791–5793; doi:10.1021/ja201492x

data_4106002
_publ_section_title
;
 Catalytic Asymmetric Ring-Opening of meso-Aziridines with Malonates under
 Heterodinuclear Rare Earth Metal Schiff Base Catalysis
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5791
_journal_page_last               5793
_journal_paper_doi               10.1021/ja201492x
_journal_volume                  133
_journal_year                    2011
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C16 H19 N3 O9 '
_chemical_formula_sum            'C16 H19 N3 O9'
_chemical_formula_weight         397.34
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   7.12514(13)
_cell_length_b                   8.22811(15)
_cell_length_c                   30.7815(6)
_cell_measurement_reflns_used    16500
_cell_measurement_temperature    118.1
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      4.3
_cell_volume                     1804.61(6)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      118.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            20215
_diffrn_reflns_theta_full        68.18
_diffrn_reflns_theta_max         68.18
_exptl_absorpt_coefficient_mu    1.046
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       block
_exptl_crystal_F_000             832.00
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.57
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1360 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3296
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0015Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1293
_reflns_number_gt                2907
_reflns_number_total             3296
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja201492x_si_002.cif
_cod_data_source_block           '_110215'
_cod_original_formula_sum        'C16 H19 N3 O9 '
_cod_database_code               4106002