Direct Catalytic Asymmetric Aldol Reaction
Naoki Yoshikawa; Yoichi M. A. Yamada; Jagattaran Das; Hiroaki Sasai; Masakatsu Shibasaki; Journal of the American Chemical Society 121 (1999) 4168–4178; doi:10.1021/ja990031y

data_4116377
_publ_section_title
;
 Direct Catalytic Asymmetric Aldol Reaction
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4168
_journal_page_last               4178
_journal_paper_doi               10.1021/ja990031y
_journal_volume                  121
_journal_year                    1999
_chemical_compound_source        'Local laboratory'
_chemical_formula_sum            'C16 H22 O2'
_chemical_formula_weight         246.30
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source
'D.Waasmaier&A.Kirfel,Acta Cryst.1995,A51, 416-431'
_cell_angle_alpha                90.000000(0)
_cell_angle_beta                 90.000000(0)
_cell_angle_gamma                90.000000(0)
_cell_formula_units_Z            4
_cell_length_a                   7.564(2)
_cell_length_b                   30.261(9)
_cell_length_c                   6.268(3)
_cell_measurement_reflns_used    ??
_cell_measurement_temperature    298
_cell_measurement_theta_max      ??
_cell_measurement_theta_min      1
_cell_volume                     1434.7(9)
_computing_cell_refinement       'MXC(MAC Science)'
_computing_data_collection       'MXC(MAC Science)'
_computing_data_reduction        maXus
_computing_molecular_graphics    maXus
_computing_publication_material  maXus
_computing_structure_refinement  maXus
_computing_structure_solution    maXus
_diffrn_measurement_device       'Mac Science MXC18'
_diffrn_measurement_method       theta/2theta
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.09223
_diffrn_orient_matrix_UB_12      -0.02276
_diffrn_orient_matrix_UB_13      0.03142
_diffrn_orient_matrix_UB_21      0.09444
_diffrn_orient_matrix_UB_22      0.02280
_diffrn_orient_matrix_UB_23      -0.01861
_diffrn_orient_matrix_UB_31      -0.00733
_diffrn_orient_matrix_UB_32      0.00742
_diffrn_orient_matrix_UB_33      0.15536
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1017
_diffrn_reflns_theta_max         24.19
_diffrn_standards_decay_%        1.796
_diffrn_standards_interval_count 2570
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.73
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_meas      1.261
_exptl_crystal_description       Cube
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.23
_refine_ls_extinction_coef       16.412
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   5.227
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     212
_refine_ls_number_reflns         752
_refine_ls_R_factor_obs          0.066
_refine_ls_shift/esd_max         10.0349
_refine_ls_shift/esd_mean        1.1837
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'Count statistics'
_refine_ls_wR_factor_obs         0.067
_reflns_number_observed          752
_reflns_number_total             765
_reflns_observed_criterion       refl_observed_if_I_>_2.00_sigma(I)
_cod_data_source_file            ja990031y.cif
_cod_data_source_block           980805
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_database_code               4116377