7-Amino-2-methylsulfanyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidine-6-carboxylic acid as the dimethylformamide and water monosolvates at 293K
Canfora, Loredana; Pillet, Sebastien; Espinosa, Enrique; Ruisi, Giuseppe; Acta Crystallographica Section C 66 (2010) o503–o507; doi:10.1107/S0108270110034128

data_2017791
_publ_section_title
;
 7-Amino-2-methylsulfanyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidine-6-carboxylic
 acid as the dimethylformamide and water monosolvates at 293K
;
_journal_coeditor_code           DN3145
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o503
_journal_page_last               o507
_journal_paper_doi               10.1107/S0108270110034128
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C7 H7 N5 O2 S , H2 O'
_chemical_formula_moiety         'C7 H7 N5 O2 S , H2 O'
_chemical_formula_sum            'C7 H9 N5 O3 S'
_chemical_formula_weight         243.26
_chemical_name_systematic
;
7-Amino-2-methylsulfanyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidine-6-carboxylic
acid monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 107.039(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.0134(3)
_cell_length_b                   20.3287(12)
_cell_length_c                   12.6897(7)
_cell_measurement_reflns_used    6449
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.36
_cell_volume                     989.87(11)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2004)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2004)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2004)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia,
1997)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Oxford Supernova CCD area-detector'
_diffrn_measurement_method       \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  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6449
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.36
_exptl_absorpt_coefficient_mu    0.329
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.336
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2242
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0647P)^2^+0.0359P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                1816
_reflns_number_total             2242
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn3145.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2017791
_cod_database_fobs_code          2017791