Synthesis of eight-arm, branched oligonucleotide hybrids and studies on the limits of DNA-driven assembly.
Schwenger, Alexander; Gerlach, Claudia; Griesser, Helmut; Richert, Clemens; The Journal of organic chemistry 79 (2014) 11558–11566; doi:10.1021/jo5022053

data_4030220
_publ_section_title
;
 Synthesis of eight-arm, branched oligonucleotide hybrids and studies on
 the limits of DNA-driven assembly.
;
_journal_issue                   23
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              11558
_journal_page_last               11566
_journal_paper_doi               10.1021/jo5022053
_journal_volume                  79
_journal_year                    2014
_chemical_formula_moiety         'C74 H64 O8, 0.125(C4 H8 O2)'
_chemical_formula_sum            'C74.5 H65 O8.25'
_chemical_formula_weight         1092.27
_chemical_name_systematic        'compound 13'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.230(2)
_cell_angle_beta                 101.248(2)
_cell_angle_gamma                94.910(2)
_cell_formula_units_Z            4
_cell_length_a                   18.6028(8)
_cell_length_b                   19.6810(9)
_cell_length_c                   19.8332(8)
_cell_measurement_reflns_used    15767
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.99
_cell_measurement_theta_min      3.95
_cell_volume                     6382.1(5)
_computing_cell_refinement       'Bruker APEXII Software Suite, 2008'
_computing_data_collection       'Bruker APEXII Software Suite, 2008'
_computing_data_reduction        'Bruker APEXII Software Suite, 2008'
_computing_molecular_graphics    'SHELXTL-plus, XP (Sheldrick, 1991)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         I\mS
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            42274
_diffrn_reflns_theta_full        65.99
_diffrn_reflns_theta_max         65.99
_diffrn_reflns_theta_min         3.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8578
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
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_platon_squeeze_details
;
;
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1537
_refine_ls_number_reflns         20879
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0828
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+7.5500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2096
_refine_ls_wR_factor_ref         0.2204
_reflns_number_gt                15769
_reflns_number_total             20879
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo5022053_si_002.cif
_cod_data_source_block           s1971lc1
_cod_depositor_comments          'Adding full bibliography for 4030220.cif.'
_cod_original_formula_sum        'C74.50 H65 O8.25'
_cod_database_code               4030220