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_4112700
_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_moiety         'C12 H21 N O4 '
_chemical_formula_sum            'C12 H21 N O4'
_chemical_formula_weight         243.30
_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'
_audit_creation_date             2004-03-05
_audit_creation_method           'by CrystalStructure v3.5.1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.166(5)
_cell_length_b                   11.04(1)
_cell_length_c                   24.94(3)
_cell_measurement_reflns_used    6214
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     1422(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            6512
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.736
_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    1.137
_exptl_crystal_description       block
_exptl_crystal_F_000             528.00
_exptl_crystal_size_max          2.00
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.07
_refine_diff_density_min         -0.10
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.820
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     238
_refine_ls_number_reflns         655
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0007Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0530
_reflns_number_gt                655
_reflns_number_total             1930
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja048607tsi20040309_092742.cif
_cod_data_source_block           '_040206TH'
_cod_original_cell_volume        1421(2)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C12 H21 N O4 '
_cod_database_code               4112700