(2<i>R</i>,3<i>S</i>,4<i>R</i>,5<i>R</i>)-5-(4-Amino-5-iodo-7<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)tetrahydrofuran-3-ol
Li, Wei; Yang, Ruchun; Xiao, Qiang; Acta Crystallographica Section E 70 (2014) o120–; doi:10.1107/S1600536813034995

data_2239065
_publ_section_title
;
 (2<i>R</i>,3<i>S</i>,4<i>R</i>,5<i>R</i>)-5-(4-Amino-5-iodo-7<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)tetrahydrofuran-3-ol
;
_journal_coeditor_code           KP2461
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o120
_journal_paper_doi               10.1107/S1600536813034995
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C11 H12 F I N4 O3'
_chemical_formula_moiety         'C11 H12 F I N4 O3'
_chemical_formula_sum            'C11 H12 F I N4 O3'
_chemical_formula_weight         394.15
_chemical_name_systematic
(2<i>R</i>,3<i>S</i>,4<i>R</i>,5<i>R</i>)-5-(4-Amino-5-iodo-7<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)tetrahydrofuran-3-ol
_space_group_IT_number           1
_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                84.533(8)
_cell_angle_beta                 83.400(8)
_cell_angle_gamma                78.679(7)
_cell_formula_units_Z            1
_cell_length_a                   5.2602(4)
_cell_length_b                   7.1570(6)
_cell_length_c                   9.0126(10)
_cell_measurement_reflns_used    1312
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4692
_cell_measurement_theta_min      2.9048
_cell_volume                     329.57(5)
_computing_cell_refinement       '<i>CrysAlis PRO</i> (Agilent, 2013)'
_computing_data_collection       '<i>CrysAlis PRO</i> (Agilent, 2013)'
_computing_data_reduction        '<i>CrysAlis PRO</i> (Agilent, 2013)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Agilent Xcalibur (Eos, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0124
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1874
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.91
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.455
_exptl_absorpt_correction_T_max  0.7913
_exptl_absorpt_correction_T_min  0.4401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>CrysAlis PRO</i>; Agilent, 2013)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             192
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.950
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.02(4)
_refine_ls_extinction_coef       0.067(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         1657
_refine_ls_number_restraints     543
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0711P)^2^+0.4273P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1012
_reflns_number_gt                1657
_reflns_number_total             1657
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            kp2461sup1.cif
_cod_data_source_block           I
_cod_database_code               2239065
_cod_database_fobs_code          2239065