Direct aldol reactions catalyzed by intramolecularly folded prolinamide dendrons: dendrimer effects on stereoselectivity.
Mitsui, Kazuhiko; Hyatt, Sarah A; Turner, Daniel A; Hadad, Christopher M; Parquette, Jon R; Chemical communications (Cambridge, England) 34 (2009) 3261–3263; doi:10.1039/b902960e

data_7104497
_publ_section_title
;
 Direct aldol reactions catalyzed by intramolecularly folded
 prolinamide dendrons: dendrimer effects on stereoselectivity.
;
_journal_issue                   22
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3261
_journal_page_last               3263
_journal_paper_doi               10.1039/b902960e
_journal_volume                  34
_journal_year                    2009
_chemical_absolute_configuration syn
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C24 H23 N5 O3'
_chemical_formula_sum            'C24 H23 N5 O3'
_chemical_formula_weight         429.47
_chemical_name_common            'Parquette 1677'
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
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_audit_creation_date             2008-11-07T15:37:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 98.496(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.1013(1)
_cell_length_b                   12.5045(2)
_cell_length_c                   9.5586(2)
_cell_measurement_reflns_used    2567
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.037
_cell_measurement_wavelength     0.71073
_cell_volume                     1075.90(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.184143E-1
_diffrn_orient_matrix_UB_12      0.371151E-1
_diffrn_orient_matrix_UB_13      -0.88441E-1
_diffrn_orient_matrix_UB_21      0.631765E-1
_diffrn_orient_matrix_UB_22      0.540507E-1
_diffrn_orient_matrix_UB_23      0.579348E-1
_diffrn_orient_matrix_UB_31      0.895067E-1
_diffrn_orient_matrix_UB_32      -0.457863E-1
_diffrn_orient_matrix_UB_33      -0.32996E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            23526
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.7
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.09
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.04
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         4813
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0422P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0807
_reflns_number_gt                3866
_reflns_number_total             4813
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b902960e.txt
_cod_data_source_block           Parquette1677
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7104497