5-Methylsulfanyl-3<i>H</i>-1,2,3-triazolo[4,5-<i>d</i>]pyrimidin-7(6<i>H</i>)-one (2-methylthio-8-azaxanthine) monohydrate
Carmen R. Maldonado; Miguel Quirós; Juan M. Salas; Acta Crystallographica Section C 62 (2006) o489–o491; doi:10.1107/S0108270106022359

data_2015497
_publ_section_title
;5-Methylsulfanyl-3<i>H</i>-1,2,3-triazolo[4,5-<i>d</i>]pyrimidin-7(6<i>H</i>)-one
 (2-methylthio-8-azaxanthine) monohydrate
;
_journal_coeditor_code           HJ3007
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o489
_journal_page_last               o491
_journal_paper_doi               10.1107/S0108270106022359
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C5 H5 N5 O S, H2 O'
_chemical_formula_moiety         'C5 H5 N5 O S, H2 O'
_chemical_formula_sum            'C5 H7 N5 O2 S'
_chemical_formula_weight         201.22
_chemical_name_common
;
2-methylthio-8-azaxanthine
;
_chemical_name_systematic
;
5-Methylsulfanyl-6,7-dihydro-3H-1,2,3-triazolo[4,5-d]pyrimidin-7(8H)-one
monohydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.2590(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.1216(12)
_cell_length_b                   7.3269(5)
_cell_length_c                   14.3494(10)
_cell_measurement_reflns_used    2960
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      2.6
_cell_volume                     1653.8(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'Xtal_GX (Hall & du Boulay, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5011
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         28.1
_diffrn_reflns_theta_min         2.6
_diffrn_standards_decay_%        0.0
_diffrn_standards_number         201
_exptl_absorpt_coefficient_mu    0.366
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.28
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1886
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.27
_refine_ls_R_factor_all          0.061
_refine_ls_R_factor_gt           0.059
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.015P)^2^+7P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.125
_refine_ls_wR_factor_ref         0.126
_reflns_number_gt                1799
_reflns_number_total             1886
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hj3007.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2015497
_cod_database_fobs_code          2015497