Memory of Chirality Generated by Spontaneous Crystallization and Asymmetric Synthesis Using the Frozen Chirality
Masami Sakamoto; Takuya Iwamoto; Naoyuki Nono; Masaru Ando; Wataru Arai; Takashi Mino; Tsutomu Fujita; Journal of Organic Chemistry 68 (2003) 942–946; doi:10.1021/jo0266689

data_4022328
_publ_contact_author_address
;
Dept. of Materials Technology, Facuty of Engineering, Chiba University
;
_publ_contact_author_email       saka@tc.chiba-u.ac.jp
_publ_contact_author_fax         81+43-290-3401
_publ_contact_author_name        'M. Sakamoto'
_publ_contact_author_phone       81+43-290-3387
_publ_section_title
;
 Memory of Chirality Generated by Spontaneous Crystallization
 and Asymmetric Synthesis Using the Frozen Chirality
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              942
_journal_page_last               946
_journal_paper_doi               10.1021/jo0266689
_journal_volume                  68
_journal_year                    2003
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C22 H27 N O2 '
_chemical_formula_sum            'C22 H27 N O2'
_chemical_formula_weight         337.463
_space_group_IT_number           14
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           maXus
_cell_angle_alpha                90.00
_cell_angle_beta                 95.28(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.031(3)
_cell_length_b                   10.123(3)
_cell_length_c                   21.928(6)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    298
_cell_measurement_theta_max      140
_cell_measurement_theta_min      3
_cell_volume                     1996.0(10)
_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)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measurement_device       'Mac Science MXC18'
_diffrn_measurement_method       '\q \w scans'
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.04118
_diffrn_orient_matrix_UB_12      -0.03451
_diffrn_orient_matrix_UB_13      -0.02006
_diffrn_orient_matrix_UB_21      0.01704
_diffrn_orient_matrix_UB_22      0.09159
_diffrn_orient_matrix_UB_23      0.00835
_diffrn_orient_matrix_UB_31      0.01056
_diffrn_orient_matrix_UB_32      -0.01333
_diffrn_orient_matrix_UB_33      0.10906
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' CuK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            6767
_diffrn_reflns_theta_max         70.02
_diffrn_standards_decay_%        5.346
_diffrn_standards_interval_time  677
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.56
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             728
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.518
_refine_ls_goodness_of_fit_gt    2.037
_refine_ls_goodness_of_fit_ref   2.037
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         1465
_refine_ls_R_factor_all          0.135
_refine_ls_R_factor_gt           0.047
_refine_ls_shift/su_max          0.394
_refine_ls_shift/su_mean         0.029
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     ' w = exp ( 10.00 sin(\q)/\l^2^ )/ s^2^(Fo^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.048
_refine_ls_wR_factor_gt          0.048
_refine_ls_wR_factor_ref         0.048
_reflns_d_resolution_high        0.64
_reflns_d_resolution_low         2.34
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              -2
_reflns_number_gt                1465
_reflns_number_total             3661
_reflns_threshold_expression     'I> 3.00 sigma(I)'
_cod_data_source_file            jo0266689si20030205_101752.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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
25 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom, diff' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C22 H27 N O2 '
_cod_database_code               4022328