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_7102569
_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         'C16 H15 N O2 '
_chemical_formula_sum            'C16 H15 N O2'
_chemical_formula_weight         253.301
_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_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            4
_cell_length_a                   10.420(2)
_cell_length_b                   17.208(4)
_cell_length_c                   7.519(2)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    298
_cell_volume                     1348.3(6)
_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      0.09510
_diffrn_orient_matrix_UB_12      -0.00408
_diffrn_orient_matrix_UB_13      -0.01513
_diffrn_orient_matrix_UB_21      0.00751
_diffrn_orient_matrix_UB_22      0.05780
_diffrn_orient_matrix_UB_23      0.00905
_diffrn_orient_matrix_UB_31      0.01047
_diffrn_orient_matrix_UB_32      -0.00444
_diffrn_orient_matrix_UB_33      0.13183
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' CuK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1511
_diffrn_reflns_theta_full        69.94
_diffrn_reflns_theta_max         69.94
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    0.66
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.24
_refine_diff_density_rms         0.06
_refine_ls_abs_structure_details
;
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.845
_refine_ls_goodness_of_fit_gt    0.722
_refine_ls_goodness_of_fit_ref   0.722
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    15
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.051
_refine_ls_R_factor_gt           0.046
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.007
_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         0.151
_refine_ls_wR_factor_gt          0.150
_refine_ls_wR_factor_ref         0.150
_reflns_d_resolution_high        0.64
_reflns_d_resolution_low         2.11
_reflns_limit_h_max              12
_reflns_limit_h_min              0
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_gt                1326
_reflns_number_total             1521
_reflns_threshold_expression     'I> 3.00 sigma(I)'
_cod_data_source_file            b315729f.txt
_cod_data_source_block           compound_4
_cod_depositor_comments
;
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
19 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21 21 21    '
_cod_original_formula_sum        'C16 H15 N O2 '
_cod_database_code               7102569