A new [2+2] photodimerization of 5-chloro- and 5-methyl-2-pyridone in their inclusion complexes with 1,1f-biphenyl-2,2f-dicarboxylic acid as a model for DNA damage by photodimerization of its thymine component
Fumio Toda; Shinji Toyota; Chemical Communications  (2005) –; doi:10.1039/b414134b

data_7101165
_publ_section_title
;
A new [2+2] photodimerization of 5-chloro- and
5-methyl-2-pyridone in their inclusion complexes with
1,1f-biphenyl-2,2f-dicarboxylic acid as a model for DNA damage by
photodimerization of its thymine component
;
_journal_issue                   5
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b414134b
_journal_year                    2005
_chemical_formula_sum            'C24 H18 Cl2 N2 O6'
_chemical_formula_weight         501.32
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_audit_creation_date             'Fri Jan 16 19:59:26 2004'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 114.4248(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.2292(2)
_cell_length_b                   15.0443(2)
_cell_length_c                   18.9657(2)
_cell_measurement_reflns_used    44167
_cell_measurement_temperature    113.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.3
_cell_volume                     4475.98(9)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9937
_diffrn_measured_fraction_theta_max 0.9937
_diffrn_measurement_device_type  'Rigaku RAXIS-IV Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35624
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.335
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     613
_refine_ls_number_reflns         10228
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.0014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0917
_reflns_number_gt                7910
_reflns_number_total             10228
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b414134b.txt
_cod_original_formula_sum        'C24 H18 Cl2 N2 O6 '
_cod_database_code               7101165