Absolute asymmetric synthesis by nucleophilic carbonyl addition using chiral crystals of achiral amides.
Sakamoto, Masami; Kobaru, Shuichiro; Mino, Takashi; Fujita, Tsutomu; Chemical communications (Cambridge, England)  (2004) 1002–1003; doi:10.1039/b315729f

data_7102572
_publ_section_title
;
 Absolute asymmetric synthesis by nucleophilic carbonyl addition using
 chiral crystals of achiral amides.
;
_journal_issue                   8
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1002
_journal_page_last               1003
_journal_paper_doi               10.1039/b315729f
_journal_year                    2004
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C28 H23 N O2 '
_chemical_formula_sum            'C28 H23 N O2'
_chemical_formula_weight         405.497
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           maXus
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.753(5)
_cell_length_b                   22.214(7)
_cell_length_c                   9.936(3)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    298
_cell_volume                     4360.(2)
_computing_cell_refinement       'MXC(MAC Science)'
_computing_data_collection       'MXC(MAC Science)'
_computing_data_reduction        'maXus (Mackay et al., 1999)'
_computing_molecular_graphics    'Ortep (Johnson, 1976)'
_computing_publication_material  'maXus(Mackay et al., 1999)'
_computing_structure_refinement  'maXus(Mackay et al., 1999)'
_diffrn_measurement_device       'Mac Science MXC18'
_diffrn_measurement_method       '\q \w scans'
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      -0.01089
_diffrn_orient_matrix_UB_12      -0.03425
_diffrn_orient_matrix_UB_13      0.06158
_diffrn_orient_matrix_UB_21      0.04787
_diffrn_orient_matrix_UB_22      -0.00022
_diffrn_orient_matrix_UB_23      0.03278
_diffrn_orient_matrix_UB_31      -0.01236
_diffrn_orient_matrix_UB_32      0.02921
_diffrn_orient_matrix_UB_33      0.07255
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' CuK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4640
_diffrn_reflns_theta_full        69.99
_diffrn_reflns_theta_max         69.99
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.61
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             1711
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.33
_refine_diff_density_rms         0.08
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.327
_refine_ls_goodness_of_fit_gt    0.869
_refine_ls_goodness_of_fit_ref   0.869
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    23
_refine_ls_number_parameters     280
_refine_ls_number_reflns         2926
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.070
_refine_ls_R_factor_gt           0.051
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details     ' w = 1 / ( s^2^(Fo^2^) + 0.10000 * Fo^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.218
_refine_ls_wR_factor_gt          0.217
_refine_ls_wR_factor_ref         0.217
_reflns_d_resolution_high        0.64
_reflns_d_resolution_low         2.36
_reflns_limit_h_max              24
_reflns_limit_h_min              0
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                2926
_reflns_number_total             4437
_reflns_threshold_expression     'I> 3.00 sigma(I)'
_cod_data_source_file            b315729f.txt
_cod_data_source_block           compound_1
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_adp_type' tag value 'Uij' was replaced with 'Uani' value
31 time.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P b c a       '
_cod_original_formula_sum        'C28 H23 N O2 '
_cod_database_code               7102572