Generation of Chirality in a Two-Component Molecular Crystal of Acridine and Diphenylacetic Acid and Its Absolute Asymmetric Photodecarboxylating Condensation
Hideko Koshima; Kuiling Ding; Yosuke Chisaka; Teruo Matsuura; Journal of the American Chemical Society 118 (1996) 12059–12065; doi:10.1021/ja961106q

data_4117214
_publ_contact_author
;
Hideko Koshima
Department of Materials Chemistry 
Faculty of Science and Technology 
RYUKOKU  UNIVERSITY
Seta,  Otsu 520-21, Japan  
;
_publ_contact_author_email       ' koshima@chem.ryukoku.ac.jp '
_publ_contact_author_fax         ' (81)775-43-7483 '
_publ_contact_author_phone       ' (81)775-43-7479 '
_publ_section_title
;
 Generation of Chirality in a Two-Component Molecular Crystal of Acridine
 and Diphenylacetic Acid and Its Absolute Asymmetric Photodecarboxylating
 Condensation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12059
_journal_page_last               12065
_journal_paper_doi               10.1021/ja961106q
_journal_volume                  118
_journal_year                    1996
_chemical_compound_source        'Synthesis in H. Koshima's laboratory'
_chemical_formula_moiety         'C13H9N1 C15H14O2'
_chemical_formula_structural     'C13H9N1 Ph2CMeCOOH'
_chemical_formula_sum            'C28 H23 N O2'
_chemical_formula_weight         405.50
_chemical_melting_point          412(1)
_chemical_name_common
'Two-molecule crystal of acridine and 2,2-diphenylpropionic acid'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Sat Apr 20 16:47:03 1996'
_audit_creation_method           'from TEXRAY.INF file'
_audit_update_record             'Tues May 1 1996'
_cell_angle_alpha                90.00(5)
_cell_angle_beta                 105.57(3)
_cell_angle_gamma                89.99(5)
_cell_formula_units_Z            4
_cell_length_a                   12.717(6)
_cell_length_b                   13.061(9)
_cell_length_c                   13.542(5)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      13.4
_cell_measurement_theta_min      10.2
_cell_volume                     2167(2)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_molecular_graphics    teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.03026
_diffrn_orient_matrix_UB_12      -0.05801
_diffrn_orient_matrix_UB_13      -0.04729
_diffrn_orient_matrix_UB_21      0.07434
_diffrn_orient_matrix_UB_22      -0.03141
_diffrn_orient_matrix_UB_23      0.01505
_diffrn_orient_matrix_UB_31      -0.01489
_diffrn_orient_matrix_UB_32      -0.03886
_diffrn_orient_matrix_UB_33      0.05843
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  10.40
_diffrn_reflns_av_sigmaI/netI    0.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4187
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         0.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.99
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_description       XDIM
_exptl_crystal_F_000             856.00
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.22
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     'Zachariasen(1967) type 2 gaussian isotropic'
_refine_ls_goodness_of_fit_obs   1.460
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     284
_refine_ls_number_reflns         1852
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0520
_refine_ls_shift/esd_max         0.2820
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00090|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0670
_reflns_number_observed          1852
_reflns_number_total             4000
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            ja961106q_4.cif
_cod_data_source_block
Two-molecule_crystal_acridine_2,2-diphenylpropionic_acid
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00090|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00090|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2166(2)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C28 H23 N O2 '
_cod_database_code               4117214