Crystal structure of 6,7-dihydroxy-6,7-dihydro-3<i>H</i>-imidazo[1,2-<i>a</i>]purin-9(5<i>H</i>)-one
Guo, Wei; Li, Cheng-Xun; Lv, Jie; Wang, Jing; Acta Crystallographica Section E 72 (2016) 1147–1149; doi:10.1107/S2056989016009087

data_2241768
_publ_section_title
;
 Crystal structure of
 6,7-dihydroxy-6,7-dihydro-3<i>H</i>-imidazo[1,2-<i>a</i>]purin-9(5<i>H</i>)-one
;
_journal_coeditor_code           XU5887
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1147
_journal_page_last               1149
_journal_paper_doi               10.1107/S2056989016009087
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C7 H7 N5 O3'
_chemical_formula_moiety         'C7 H7 N5 O3'
_chemical_formula_sum            'C7 H7 N5 O3'
_chemical_formula_weight         209.18
_chemical_name_systematic
;
6,7-Dihydroxy-6,7-dihydro-3<i>H</i>-imidazo[1,2-<i>a</i>]\
purin-9(5<i>H</i>)-one
;
_space_group_IT_number           2
_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                95.063(5)
_cell_angle_beta                 105.135(6)
_cell_angle_gamma                107.647(5)
_cell_formula_units_Z            2
_cell_length_a                   6.8925(4)
_cell_length_b                   7.6352(4)
_cell_length_c                   8.0605(6)
_cell_measurement_reflns_used    1705
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      73.5270
_cell_measurement_theta_min      7.0370
_cell_volume                     383.69(5)
_computing_cell_refinement
;
CrysAlis Pro (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis Pro (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis Pro (Agilent, 2012)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 5.3031
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Agilent Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2506
_diffrn_reflns_theta_full        73.66
_diffrn_reflns_theta_max         73.66
_diffrn_reflns_theta_min         5.78
_exptl_absorpt_coefficient_mu    1.257
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             216
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.396
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0574
_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^)+(0.1404P)^2^+0.0790P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1693
_refine_ls_wR_factor_ref         0.1804
_reflns_number_gt                1335
_reflns_number_total             1499
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            xu5887sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        383.69(4)
_cod_database_code               2241768
_cod_database_fobs_code          2241768