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_4022326
_publ_contact_author_address
;
Faculty 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        'Masami 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         'C25 H25 N O3 '
_chemical_formula_sum            'C25 H25 N O3'
_chemical_formula_weight         387.479
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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                   12.774(3)
_cell_length_b                   21.130(5)
_cell_length_c                   7.766(3)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    298
_cell_measurement_theta_max      140
_cell_measurement_theta_min      3
_cell_volume                     2096.0(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      -0.03380
_diffrn_orient_matrix_UB_12      0.04136
_diffrn_orient_matrix_UB_13      -0.02875
_diffrn_orient_matrix_UB_21      -0.06997
_diffrn_orient_matrix_UB_22      -0.02118
_diffrn_orient_matrix_UB_23      -0.00316
_diffrn_orient_matrix_UB_31      -0.00953
_diffrn_orient_matrix_UB_32      0.00899
_diffrn_orient_matrix_UB_33      0.12549
_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       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2315
_diffrn_reflns_theta_max         69.91
_diffrn_standards_decay_%        2.954
_diffrn_standards_interval_time  648
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.64
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             824
_refine_ls_abs_structure_details
;
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.605
_refine_ls_goodness_of_fit_gt    2.534
_refine_ls_goodness_of_fit_ref   2.534
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         1530
_refine_ls_R_factor_all          0.083
_refine_ls_R_factor_gt           0.057
_refine_ls_shift/su_max          0.188
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
' w = exp ( 10.00 sin(\q)/\l^2^ )/ s^2^(Fo^2^) + 0.03000 * Fo^2^'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.073
_refine_ls_wR_factor_gt          0.073
_refine_ls_wR_factor_ref         0.073
_reflns_d_resolution_high        0.64
_reflns_d_resolution_low         2.34
_reflns_limit_h_max              15
_reflns_limit_h_min              0
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                1530
_reflns_number_total             2289
_reflns_threshold_expression     'I> 3.00 sigma(I)'
_cod_data_source_file            jo0266689si20030205_101559.cif
_cod_data_source_block           global
_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
29 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_formula_sum        'C25 H25 N O3 '
_cod_database_code               4022326