Artificial Nucleosides Possessing Metal Binding Sites at the 3'- and 5'-Positions of the Deoxyribose Moieties
Jun-ya Chiba; Kentaro Tanaka; Yukinori Ohshiro; Ryosuke Miyake; Shuichi Hiraoka; Motoo Shiro; Mitsuhiko Shionoya; Journal of Organic Chemistry 68 (2003) 331–338; doi:10.1021/jo026026l

data_4022287
_publ_section_title
;
 Artificial Nucleosides Possessing Metal Binding Sites
 at the 3'- and 5'-Positions of the Deoxyribose Moieties
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              331
_journal_page_last               338
_journal_paper_doi               10.1021/jo026026l
_journal_volume                  68
_journal_year                    2003
_chemical_formula_moiety         'C22 H20 N4 O7 S4 '
_chemical_formula_sum            'C22 H20 N4 O7 S4'
_chemical_formula_weight         580.66
_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 Jun  1 12:26:19 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                   4.7794(4)
_cell_length_b                   12.872(2)
_cell_length_c                   39.978(3)
_cell_measurement_reflns_used    6773
_cell_measurement_temperature    123.2
_cell_measurement_theta_max      13.7
_cell_measurement_theta_min      1.5
_cell_volume                     2459.5(4)
_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 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_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  0.115
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            26072
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_exptl_absorpt_coefficient_mu    0.439
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.61
_refine_ls_abs_structure_details
;
Determined relative to the chiralities of the carbons already known.  The
Flack's parameter refined by use of 7156 reflections including 2986 Friedel 
pairs seems to be reasonable in spite of smallness of the anomalous 
dispersion effects of sulfurs for Mo \a.
;
_refine_ls_abs_structure_Flack   0.03(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     371
_refine_ls_number_reflns         4170
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.0026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.07400(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1620
_reflns_number_gt                2882
_reflns_number_total             4175
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo026026l-2_s2_2.cif
_cod_data_source_block           RGK605raplt_Tokyo_Univ._(P
_cod_original_sg_symbol_H-M      'P 21 21 21   '
_cod_original_formula_sum        'C22 H20 N4 O7 S4 '
_cod_database_code               4022287