Catalytic Asymmetric Hydroxymethylation of Silicon Enolates Using an Aqueous Solution of Formaldehyde with a Chiral Scandium Complex
Shunpei Ishikawa; Tomoaki Hamada; Kei Manabe; Shū Kobayashi; Journal of the American Chemical Society 126 (2004) 12236–12237; doi:10.1021/ja047896i

data_4113015
_publ_section_title
;
 Catalytic Asymmetric Hydroxymethylation of Silicon Enolates Using an
 Aqueous Solution of Formaldehyde with a Chiral Scandium Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12236
_journal_page_last               12237
_journal_paper_doi               10.1021/ja047896i
_journal_volume                  126
_journal_year                    2004
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C20 H32 Br3 N2 O4 Sc '
_chemical_formula_sum            'C20 H32 Br3 N2 O4 Sc'
_chemical_formula_weight         649.15
_space_group_IT_number           94
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      94
_symmetry_space_group_name_Hall  'P 4n 2n'
_symmetry_space_group_name_H-M   'P 42 21 2'
_audit_creation_date             2004-04-10
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_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   17.53(3)
_cell_length_c                   8.28(1)
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_cell_measurement_temperature    107.1
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      1.6
_cell_volume                     2544(7)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
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_diffrn_measured_fraction_theta_full 0.6416
_diffrn_measured_fraction_theta_max 0.9986
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.161
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         25.33
_exptl_absorpt_coefficient_mu    5.039
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
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_exptl_crystal_description       block
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_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.36
_refine_diff_density_min         -1.84
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  2316 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     160
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_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.0900\s(Fo^2^)]/(4Fo^2^)'
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_cod_data_source_block           '_040105SI'
_cod_original_cell_volume        2545(8)
_cod_original_formula_sum        'C20 H32 Br3 N2 O4 Sc '
_cod_database_code               4113015