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_4107723
_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         'C18 H21 Cl N2 O3 '
_chemical_formula_sum            'C18 H21 Cl N2 O3'
_chemical_formula_weight         348.83
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                89.7632(11)
_cell_angle_beta                 89.9457(11)
_cell_angle_gamma                87.7746(11)
_cell_formula_units_Z            8
_cell_length_a                   13.5139(3)
_cell_length_b                   13.5518(3)
_cell_length_c                   20.3459(4)
_cell_measurement_reflns_used    27500
_cell_measurement_temperature    153.1
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      4.3
_cell_volume                     3723.26(14)
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_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       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43979
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_exptl_absorpt_coefficient_mu    1.963
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_correction_T_min  0.703
_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    1.244
_exptl_crystal_description       block
_exptl_crystal_F_000             1472.00
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.36
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  9049 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.029(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1754
_refine_ls_number_reflns         22441
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0899P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1576
_reflns_number_gt                18086
_reflns_number_total             22441
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja800326d-file003.cif
_cod_data_source_block           '_AN-oCl-5'
_cod_original_formula_sum        'C18 H21 Cl N2 O3 '
_cod_database_code               4107723