(2<i>R</i>,3<i>R</i>,4<i>S</i>,5<i>R</i>)-2-(4-Amino-5-iodo-7<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidin-7-yl)-5-methyltetrahydrofuran-3,4-diol
Flörke, Ulrich; Drewes, Birte; Acta Crystallographica Section E 69 (2013) o1646–o1647; doi:10.1107/S1600536813027931

data_2238757
_publ_section_title
;
 (2<i>R</i>,3<i>R</i>,4<i>S</i>,5<i>R</i>)-2-(4-Amino-5-iodo-7<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidin-7-yl)-5-methyltetrahydrofuran-3,4-diol
;
_journal_coeditor_code           KQ2009
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1646
_journal_page_last               o1647
_journal_paper_doi               10.1107/S1600536813027931
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C11 H13 I N4 O3'
_chemical_formula_moiety         'C11 H13 I N4 O3'
_chemical_formula_sum            'C11 H13 I N4 O3'
_chemical_formula_weight         376.15
_chemical_name_systematic
(2<i>R</i>,3<i>R</i>,4<i>S</i>,5<i>R</i>)-2-(4-Amino-5-iodo-7<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidin-7-yl)-5-methyltetrahydrofuran-3,4-diol
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.9164(2)
_cell_length_b                   14.6490(5)
_cell_length_c                   18.0130(6)
_cell_measurement_reflns_used    8237
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.65
_cell_volume                     1297.30(8)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12307
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    2.479
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_correction_T_min  0.376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.052
_refine_diff_density_min         -0.297
_refine_ls_abs_structure_details 'Flack (1983), 1274 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.015(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         3103
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0204
_refine_ls_R_factor_gt           0.0200
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0319P)^2^+0.5639P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0510
_reflns_number_gt                3056
_reflns_number_total             3103
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kq2009.cif
_cod_data_source_block           I
_cod_database_code               2238757