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_4023597
_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_absolute_configuration rm
_chemical_formula_moiety         'C11 H15 N O4 S '
_chemical_formula_sum            'C11 H15 N O4 S'
_chemical_formula_weight         257.30
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             'Sat Oct 19 10:27:45 2002'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8947(8)
_cell_length_b                   10.767(1)
_cell_length_c                   15.240(3)
_cell_measurement_reflns_used    8462
_cell_measurement_temperature    93.2
_cell_measurement_theta_max      29.9
_cell_measurement_theta_min      3.5
_cell_volume                     1131.4(3)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'teXsan (MSC & Rigaku, 1999)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'teXsan (MSC & Rigaku, 1999)'
_computing_structure_refinement  'teXsan (MSC & Rigaku, 1999)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_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-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13154
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_exptl_absorpt_coefficient_mu    0.289
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             544.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1892
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.0004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.04100(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0660
_reflns_number_gt                1709
_reflns_number_total             1892
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo800587d-file005.cif
_cod_data_source_block           General
_cod_original_sg_symbol_H-M      'P 21 21 21   '
_cod_original_formula_sum        'C11 H15 N O4 S '
_cod_database_code               4023597