Direct Catalytic Asymmetric Aldol-Tishchenko Reaction
Vijay Gnanadesikan; Yoshihiro Horiuchi; Takashi Ohshima; Masakatsu Shibasaki; Journal of the American Chemical Society 126 (2004) 7782–7783; doi:10.1021/ja047906f

data_4112697
_publ_section_title
;
 Direct Catalytic Asymmetric Aldol-Tishchenko Reaction
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7782
_journal_page_last               7783
_journal_paper_doi               10.1021/ja047906f
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C19 H24 Br2 O3 '
_chemical_formula_sum            'C19 H24 Br2 O3'
_chemical_formula_weight         460.20
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 114.40(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.692(2)
_cell_length_b                   8.858(2)
_cell_length_c                   11.968(2)
_cell_measurement_reflns_used    11209
_cell_measurement_temperature    200.1
_cell_measurement_theta_max      68.1
_cell_measurement_theta_min      4.1
_cell_volume                     1032.2(4)
_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    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9644
_diffrn_measured_fraction_theta_max 0.9644
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5419
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6916
_diffrn_reflns_theta_full        68.14
_diffrn_reflns_theta_max         68.14
_exptl_absorpt_coefficient_mu    5.087
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       platelet
_exptl_crystal_F_000             464.00
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.68
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  0 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     242
_refine_ls_number_reflns         3279
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0024Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0550
_reflns_number_gt                3279
_reflns_number_total             3458
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja047906fsi20040601_020251.cif
_cod_data_source_block           '_Sample___________________'
_cod_original_cell_volume        1032.3(3)
_cod_original_formula_sum        'C19 H24 Br2 O3 '
_cod_database_code               4112697