Asymmetric Catalysis via Dynamic Substrate/Ligand/Rare Earth Metal Conglomerate
Akihiro Nojiri; Naoya Kumagai; Masakatsu Shibasaki; Journal of the American Chemical Society 130 (2008) 5630–5631; doi:10.1021/ja800326d

data_4107722
_publ_section_title
;
 Asymmetric Catalysis via Dynamic Substrate/Ligand/Rare Earth Metal
 Conglomerate
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5630
_journal_page_last               5631
_journal_paper_doi               10.1021/ja800326d
_journal_volume                  130
_journal_year                    2008
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C19 H24 N2 O3 '
_chemical_formula_sum            'C19 H24 N2 O3'
_chemical_formula_weight         328.41
_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                   7.49574(16)
_cell_length_b                   10.9673(2)
_cell_length_c                   21.8976(5)
_cell_measurement_reflns_used    14652
_cell_measurement_temperature    153.1
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      5.7
_cell_volume                     1800.16(7)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku & RAC 2007)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'CrystalStructure (Rigaku & RAC 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.034
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20870
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.801
_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    1.212
_exptl_crystal_description       block
_exptl_crystal_F_000             704.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.16
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1376 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.2(2)
_refine_ls_extinction_coef       0.0026(2)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3281
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0259P)^2^+0.3365P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0848
_reflns_number_gt                2725
_reflns_number_total             3281
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja800326d-file002.cif
_cod_data_source_block           '_AN-oMe-5'
_cod_original_cell_volume        1800.15(7)
_cod_original_formula_sum        'C19 H24 N2 O3 '
_cod_database_code               4107722