Enantio- and Diastereoselective, Stereospecific Mannich-Type Reactions in Water
Tomoaki Hamada; Kei Manabe; Shū Kobayashi; Journal of the American Chemical Society 126 (2004) 7768–7769; doi:10.1021/ja048607t

data_4112701
_publ_section_title
;
 Enantio- and Diastereoselective, Stereospecific Mannich-Type Reactions in
 Water
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7768
_journal_page_last               7769
_journal_paper_doi               10.1021/ja048607t
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C31 H32 Cl4 N2 O2 Zn'
_chemical_formula_weight         671.80
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      96
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_audit_creation_date             'Fri Jan 30 21:52:28 2004'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.4952(4)
_cell_length_b                   11.4952(4)
_cell_length_c                   47.840(2)
_cell_measurement_reflns_used    22173
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.8
_cell_volume                     6321.6(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR97
_diffrn_measured_fraction_theta_full 0.9140
_diffrn_measured_fraction_theta_max 0.9140
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.076
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.145
_exptl_absorpt_correction_T_max  0.400
_exptl_absorpt_correction_T_min  0.314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       block
_exptl_crystal_size_max          1.600
_exptl_crystal_size_mid          1.000
_exptl_crystal_size_min          0.800
_refine_diff_density_max         1.84
_refine_diff_density_min         -1.47
_refine_ls_abs_structure_Flack   0.38(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.012
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     362
_refine_ls_number_reflns         3885
_refine_ls_R_factor_gt           0.0739
_refine_ls_shift/su_max          0.9420
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.06000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2325
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja048607tsi20040309_092803.cif
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_cod_original_sg_symbol_H-M      'P 43 21 2 '
_cod_original_formula_sum        'C31 H32 Cl4 N2 O2 Zn '
_cod_database_code               4112701