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_4117212
_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 laboratoru'
_chemical_formula_moiety         'C13H10N1 Ph2CH'
_chemical_formula_structural     'C13H10N1 Ph2CH'
_chemical_formula_sum            'C53 H46 N2 O'
_chemical_formula_weight         726.96
_chemical_melting_point          427(1)
_chemical_name_common
'Photocondensation product of acridine and diphenylacetic acid'
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_date             'Sat Apr 20 16:53:06 1996'
_audit_creation_method           'from TEXRAY.INF file'
_audit_update_record             'Tues May 1 1996'
_cell_angle_alpha                90.280(7)
_cell_angle_beta                 107.31(1)
_cell_angle_gamma                101.002(6)
_cell_formula_units_Z            1
_cell_length_a                   9.871(1)
_cell_length_b                   17.6408(9)
_cell_length_c                   6.1787(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      21.5
_cell_measurement_theta_min      19.4
_cell_volume                     1006.1(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      0.04907
_diffrn_orient_matrix_UB_12      -0.04111
_diffrn_orient_matrix_UB_13      0.08004
_diffrn_orient_matrix_UB_21      0.07428
_diffrn_orient_matrix_UB_22      0.04050
_diffrn_orient_matrix_UB_23      0.10845
_diffrn_orient_matrix_UB_31      -0.06174
_diffrn_orient_matrix_UB_32      -0.00440
_diffrn_orient_matrix_UB_33      0.10342
_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  1.26
_diffrn_reflns_av_sigmaI/netI    0.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3771
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         0.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        -0.10
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             386.00
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.600
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.13
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     'Zachariasen(1967) type 2 gaussian isotropic'
_refine_ls_goodness_of_fit_obs   1.400
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     687
_refine_ls_number_reflns         3161
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0330
_refine_ls_shift/esd_max         1.3280
_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         0.0500
_reflns_number_observed          3161
_reflns_number_total             3548
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            ja961106q_2.cif
_cod_data_source_block           Photoproduct_of_acridine_diphenylacetic_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_sg_symbol_H-M      'P 1 '
_cod_original_formula_sum        'C53 H46 N2 O '
_cod_database_code               4117212