Photochemical Generation of Oligodeoxynucleotide Containing a C4'-Oxidized Abasic Site and Its Efficient Amine Modification: Dependence on Structure and Microenvironment
Kazuteru Usui; Mariko Aso; Mitsuhiro Fukuda; Hiroshi Suemune; Journal of Organic Chemistry 73 (2008) 241–248; doi:10.1021/jo702080r

data_4023178
_publ_contact_author_address
;Graduate School of Pharmaceutical Sciences
Kyushu University
;
_publ_contact_author_email       aso@phar.kyushu-u.ac.jp
_publ_contact_author_fax         (+)81-92-642-6603
_publ_contact_author_name        'Aso mariko'
_publ_contact_author_phone       (+)81-92-642-6605
_publ_section_title
;
 Photochemical Generation of Oligodeoxynucleotide Containing
 a C4'-Oxidized Abasic Site and Its Efficient Amine Modification:
 Dependence on Structure and Microenvironment
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              241
_journal_page_last               248
_journal_paper_doi               10.1021/jo702080r
_journal_volume                  73
_journal_year                    2008
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C12 H15 N O6 '
_chemical_formula_sum            'C12 H15 N O6'
_chemical_formula_weight         269.25
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             2004-12-16
_audit_creation_method           'by CrystalStructure 3.6.0'
_cell_angle_alpha                90
_cell_angle_beta                 93.31(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.214(3)
_cell_length_b                   6.055(3)
_cell_length_c                   19.48(1)
_cell_measurement_reflns_used    5772
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     614.0(5)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9974
_diffrn_measured_fraction_theta_max 0.9974
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6006
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             284.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.36
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1256 Friedel Pairs'
_refine_ls_abs_structure_Flack   0(1)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2744
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.0030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0005Fo^2^ + 1.5000\s(Fo^2^) + 0.2500]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0840
_reflns_number_gt                2642
_reflns_number_total             2798
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo702080r-File001.cif
_cod_data_source_block           '_USUI1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C12 H15 N O6 '
_cod_database_code               4023178