7-Amino-1-(2-deoxy-β-<i>erythro</i>-pentofuranosyl)-1<i>H</i>-1,2,3-triazolo[4,5-<i>d</i>]pyrimidine: an 8-azaadenine nucleoside with the nucleobase in a <i>syn</i> conformation
Jiang, Dawei; He, Yang; Budow, Simone; Kazimierczuk, Zygmunt; Eickmeier, Henning; Reuter, Hans; Seela, Frank; Acta Crystallographica Section C 66 (2010) o561–o564; doi:10.1107/S0108270110043088

data_2017829
_publ_section_title
;
 7-Amino-1-(2-deoxy-\b-<i>erythro</i>-pentofuranosyl)-1<i>H</i>-1,2,3-triazolo[4,5-<i>d</i>]pyrimidine:
 an 8-azaadenine nucleoside with the nucleobase in a <i>syn</i>
 conformation
;
_journal_coeditor_code           GD3369
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o561
_journal_page_last               o564
_journal_paper_doi               10.1107/S0108270110043088
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C9 H12 N6 O3'
_chemical_formula_moiety         'C9 H12 N6 O3'
_chemical_formula_sum            'C9 H12 N6 O3'
_chemical_formula_weight         252.25
_chemical_name_systematic
;
7-Amino-1-(2-deoxy-\b-<i>erythro</i>-pentofuranosyl)-1<i>H</i>-1,2,3-
triazolo[4,5-<i>d</i>]pyrimidine
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.056(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.1469(3)
_cell_length_b                   8.7025(4)
_cell_length_c                   9.1100(4)
_cell_measurement_reflns_used    9866
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      31.06
_cell_measurement_theta_min      2.94
_cell_volume                     549.64(4)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material
;
SHELXTL (Release 5.1; Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Release 5.1; Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Release 5.1; Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0097
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            21532
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         3.26
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.9767
_exptl_absorpt_correction_T_min  0.9709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         1693
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0276
_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^)+(0.0562P)^2^+0.0539P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0755
_reflns_number_gt                1673
_reflns_number_total             1693
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3369.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2017829
_cod_database_fobs_code          2017829