Design, Synthesis, and Properties of Boat-Shaped Glucopyranosyl Nucleic Acid
Mori, Kazuto; Kodama, Tetsuya; Obika, Satoshi; Organic Letters 13 (2011) 6050–6053; doi:10.1021/ol2025229

data_1516221
_publ_section_title
;
 Design, Synthesis, and Properties of Boat-Shaped Glucopyranosyl Nucleic Acid
;
_journal_coden_ASTM              ORLEF7
_journal_issue                   22
_journal_name_full               'Organic Letters'
_journal_page_first              6050
_journal_page_last               6053
_journal_paper_doi               10.1021/ol2025229
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C12 H18.66667 N2 O7.33333'
_chemical_formula_weight         924.87
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.4790(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            6
_cell_length_a                   14.0044(3)
_cell_length_b                   8.34399(15)
_cell_length_c                   18.0791(4)
_cell_measurement_reflns_used    31149
_cell_measurement_temperature    296
_cell_measurement_theta_max      68.22
_cell_measurement_theta_min      3.23
_cell_volume                     2062.68(7)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33742
_diffrn_reflns_theta_full        68.22
_diffrn_reflns_theta_max         68.22
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.070
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             980.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.886
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     633
_refine_ls_number_reflns         5981
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.012
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0044Fo^2^ + 1.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0723
_reflns_number_gt                5981
_reflns_number_total             7398
_reflns_threshold_expression     F>3.0\s(F)
_cod_duplicate_entry             1502569
_cod_data_source_file            ol2025229_si_001.cif
_cod_data_source_block           mori2
_cod_database_code               1516221