A 6'-Fluoro-Substituent in Bicyclo-DNA Increases Affinity to Complementary RNA Presumably by CF-HC Pseudohydrogen Bonds.
Dugovic, Branislav; Leumann, Christian J.; The Journal of organic chemistry 79 (2014) 1271–; doi:10.1021/jo402690j

data_4029039
_publ_section_title
;
 A 6'-Fluoro-Substituent in Bicyclo-DNA Increases Affinity to
 Complementary RNA Presumably by CF-HC Pseudohydrogen Bonds.
;
_journal_issue                   3
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              1271
_journal_paper_doi               10.1021/jo402690j
_journal_volume                  79
_journal_year                    2014
_chemical_absolute_configuration rm
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_atom_sites_solution_hydrogens   geom
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_audit_creation_date             2011-01-31T17:06:58-00:00
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_cell_measurement_reflns_used    1655
_cell_measurement_temperature    173(2)
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_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
        (compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
        (compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
        (compiled Oct 25 2010,18:11:34)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0965
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1141682
_diffrn_orient_matrix_UB_12      0.0064485
_diffrn_orient_matrix_UB_13      0.0071321
_diffrn_orient_matrix_UB_21      0.0040418
_diffrn_orient_matrix_UB_22      -0.0437418
_diffrn_orient_matrix_UB_23      0.024977
_diffrn_orient_matrix_UB_31      0.0221939
_diffrn_orient_matrix_UB_32      -0.0253181
_diffrn_orient_matrix_UB_33      -0.0413519
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1046
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_limit_h_max       7
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_diffrn_reflns_number            9404
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_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.56823
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_exptl_absorpt_process_details
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
        (compiled Oct 25 2010,18:11:34)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.0995
_exptl_crystal_size_mid          0.0308
_exptl_crystal_size_min          0.0232
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0690P)^2^+0.6343P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.13
_refine_ls_wR_factor_ref         0.1418
_reflns_number_gt                1050
_reflns_number_total             1348
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo402690j_si_002.cif
_cod_data_source_block           11cl001
_cod_original_cell_volume        1244.5(4)
_cod_database_code               4029039