Soft Metal-Mediated Base Pairing with Novel Synthetic Nucleosides Possessing an O,S-Donor Ligand
Yusuke Takezawa; Kentaro Tanaka; Maiko Yori; Shohei Tashiro; Motoo Shiro; Mitsuhiko Shionoya; Journal of Organic Chemistry 73 (2008) 6092–6098; doi:10.1021/jo800587d

data_4023596
_publ_contact_author_address
;
Department of Chemistry
The University of Tokyo
Graduate School of Science
7-3-1, Hongo
Bunkyo-ku
Tokyo
113-0033
;
_publ_contact_author_email       ' shionoya@chem.s.u-tokyo.ac.jp '
_publ_contact_author_fax         ' 81-3-5841-8061 '
_publ_contact_author_name        ' Prof Mitsuhiko Shionoya '
_publ_contact_author_phone       ' 81-3-5841-8061 '
_publ_section_title
;
 Soft Metal-Mediated Base Pairing with Novel Synthetic
 Nucleosides Possessing an O,S-Donor Ligand
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6092
_journal_page_last               6098
_journal_paper_doi               10.1021/jo800587d
_journal_volume                  73
_journal_year                    2008
_chemical_formula_moiety         'C19 H16 N2 O2 S '
_chemical_formula_sum            'C19 H16 N2 O2 S'
_chemical_formula_weight         336.41
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2007-11-26
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                102.745(3)
_cell_angle_beta                 96.790(3)
_cell_angle_gamma                98.336(2)
_cell_formula_units_Z            4
_cell_length_a                   8.3561(7)
_cell_length_b                   12.8816(11)
_cell_length_c                   16.2094(16)
_cell_measurement_reflns_used    10443
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.0
_cell_volume                     1663.3(3)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku & RAC 2007)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'CrystalStructure (Rigaku & RAC 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Burla, 1994)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15850
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704.00
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     436
_refine_ls_number_reflns         7445
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0772P)^2^+1.6523P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1670
_reflns_number_gt                5962
_reflns_number_total             7445
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo800587d-file004.cif
_cod_data_source_block           '_takezawa060621'
_cod_original_formula_sum        'C19 H16 N2 O2 S '
_cod_database_code               4023596