Synthesis and properties of 6'-fluoro-tricyclo-DNA.
Medvecky, Michal; Istrate, Alena; Leumann, Christian J.; The Journal of organic chemistry 80 (2015) 3556–3565; doi:10.1021/acs.joc.5b00184

data_4036133
_publ_section_title
;
 Synthesis and properties of 6'-fluoro-tricyclo-DNA.
;
_journal_issue                   7
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              3556
_journal_page_last               3565
_journal_paper_doi               10.1021/acs.joc.5b00184
_journal_volume                  80
_journal_year                    2015
_chemical_absolute_configuration rm
_chemical_formula_sum            'C20 H20 F N3 O5'
_chemical_formula_weight         401.39
_space_group_IT_number           5
_space_group_name_Hall           'I 2y'
_space_group_name_H-M_alt        'I 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-12-07T23:32:07-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.182(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0908(2)
_cell_length_b                   6.78390(10)
_cell_length_c                   20.8733(4)
_cell_measurement_reflns_used    3285
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.2124
_cell_measurement_theta_min      1.7637
_cell_volume                     1846.11(5)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_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 0.913
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w and \p scans'
_diffrn_orient_matrix_UB_11      -0.0162277
_diffrn_orient_matrix_UB_12      0.0203035
_diffrn_orient_matrix_UB_13      0.0308311
_diffrn_orient_matrix_UB_21      0.0514268
_diffrn_orient_matrix_UB_22      -0.0078383
_diffrn_orient_matrix_UB_23      0.0137101
_diffrn_orient_matrix_UB_31      0.0071725
_diffrn_orient_matrix_UB_32      0.1022747
_diffrn_orient_matrix_UB_33      -0.0050742
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            7755
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.27
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  1.42
_exptl_absorpt_correction_T_min  1.144
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
;
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.4525
_exptl_crystal_size_mid          0.1124
_exptl_crystal_size_min          0.046
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.21
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.5(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3517
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0397P)^2^+0.3383P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                3041
_reflns_number_total             3517
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo5b00184_si_002.cif
_cod_data_source_block           12cl004
_cod_database_code               4036133