A Novel Function of an Atropisomeric Flavin Model as a Host Compound
Kawai, Y.; Kunitomo, J.; Ohno, A.; Acta Crystallographica Section C 53 (1997) 513–515; doi:10.1107/S0108270197000255

data_2006047
_publ_contact_author
;
    Dr. Yasushi Kawai
    Institute for Chemical Research
    Kyoto University
    Uji, Kyoto 611
    Japan
;
_publ_section_title
;
 A Novel Function of an Atropisomeric Flavin Model as a Host Compound
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              513
_journal_page_last               515
_journal_paper_doi               10.1107/S0108270197000255
_journal_volume                  53
_journal_year                    1997
_chemical_formula_analytical     'C69.77 H5.34 N8.45'
_chemical_formula_moiety         'C28 H23 N3 O4, C H4 O'
_chemical_formula_sum            'C29 H27 N3 O5'
_chemical_formula_weight         497.55
_chemical_name_systematic
;
2-[2,4-(3H,10H)-dioxo-10-(4-tert-butylphenyl)pyrimido[4,5-b]quinolin-3-yl]-
benzoic acid
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 103.561(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.613(1)
_cell_length_b                   21.448(3)
_cell_length_c                   9.1157(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      40.0
_cell_measurement_theta_min      37.2
_cell_volume                     2587.3(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1992)
;
_computing_data_reduction
'PROCESS TEXSAN (Molecular Structure Corporation, 1993)'
_computing_publication_material  'FINISH TEXSAN'
_computing_structure_refinement  'LS TEXSAN'
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  'Ni filter'
_diffrn_radiation_source         'Rigaku rotating Cu anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
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_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
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_diffrn_reflns_reduction_process 'Lp corrections applied'
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_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_type   '\y scans (North,Phillips & Mathews,1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_meas      1.28
_exptl_crystal_density_method
;
flotation in C~6~H~14~/CCl~4~
;
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;
Zachariasen (1967) type 2 Gaussian isotropic
;
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_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_obs          0.0414
_refine_ls_shift/esd_max         0.0240
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
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_refine_ls_wR_factor_obs         0.0682
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_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            de1045.cif
_cod_data_source_block           CbdFl
_cod_original_cell_volume        2587.4(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006047