Saccharide Recognition-Induced Transformation of Pyridine-Pyridone Alternate Oligomers from Self-Dimer to Helical Complex
Hajime Abe; Hiroshi Machiguchi; Shinya Matsumoto; Masahiko Inouye; Journal of Organic Chemistry 73 (2008) 4650–4661; doi:10.1021/jo800599w

data_4023484
_publ_section_title
;
 Saccharide Recognition-Induced Transformation of Pyridine-Pyridone
 Alternate Oligomers from Self-Dimer to Helical Complex
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4650
_journal_page_last               4661
_journal_paper_doi               10.1021/jo800599w
_journal_volume                  73
_journal_year                    2008
_chemical_formula_moiety         'C28 H23 N3 O4 '
_chemical_formula_sum            'C28 H23 N3 O4'
_chemical_formula_weight         465.51
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             2007-05-02
_audit_creation_method           'by CrystalStructure 3.7.0'
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.76(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.376(2)
_cell_length_b                   23.270(6)
_cell_length_c                   12.566(3)
_cell_measurement_reflns_used    13468
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      67.9
_cell_measurement_theta_min      3.6
_cell_volume                     2420.5(11)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.896
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.070
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17605
_diffrn_reflns_theta_full        67.93
_diffrn_reflns_theta_max         67.93
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             976.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    riding
_refine_ls_number_parameters     345
_refine_ls_number_reflns         3941
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.0052
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 0.2500\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1644
_reflns_number_gt                1652
_reflns_number_total             3941
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo800599w-File004.cif
_cod_data_source_block           '_MI1_1'
_cod_original_formula_sum        'C28 H23 N3 O4 '
_cod_database_code               4023484