Design, Synthesis, and Properties of 2',4'-BNANC: A Bridged Nucleic Acid Analogue
S. M. Abdur Rahman; Sayori Seki; Satoshi Obika; Haruhisa Yoshikawa; Kazuyuki Miyashita; Takeshi Imanishi; Journal of the American Chemical Society 130 (2008) 4886–4896; doi:10.1021/ja710342q

data_4107657
_publ_contact_author_email       imanishi@phs.osaka-u.ac.jp
_publ_contact_author_fax         +81-6-6879-8204
_publ_contact_author_name        'Takeshi Imanishi'
_publ_contact_author_phone       +81-6-6879-8200
_publ_section_title
;
 Design, Synthesis, and Properties of 2',4'-BNANC: A Bridged Nucleic Acid
 Analogue
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4886
_journal_page_last               4896
_journal_paper_doi               10.1021/ja710342q
_journal_volume                  130
_journal_year                    2008
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C12 H17 N3 O6 '
_chemical_formula_sum            'C12 H17 N3 O6'
_chemical_formula_weight         299.28
_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             2007-06-22
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.721(4)
_cell_length_b                   10.414(4)
_cell_length_c                   13.992(5)
_cell_measurement_reflns_used    13430
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      30.1
_cell_measurement_theta_min      3.0
_cell_volume                     1270.8(9)
_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    'SIR97 (Altomare, 1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.040
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15243
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.920
_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    1.564
_exptl_crystal_description       block
_exptl_crystal_F_000             632.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2126
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0441P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0699
_reflns_number_gt                1869
_reflns_number_total             2126
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja710342q-file002.cif
_cod_data_source_block           '_YKS-406'
_cod_original_formula_sum        'C12 H17 N3 O6 '
_cod_database_code               4107657