Two tautomeric forms of 2-amino-5,6-dimethylpyrimidin-4-one
Hall, Victoria M.; Bertke, Jeffery A.; Swift, Jennifer A.; Acta Crystallographica Section C 72 (2016) –; doi:10.1107/S2053229616007403

data_2020507
_publ_section_title
;
 Two tautomeric forms of 2-amino-5,6-dimethylpyrimidin-4-one
;
_journal_coeditor_code           SK3624
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229616007403
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C6 H9 N3 O'
_chemical_formula_moiety         'C6 H9 N3 O'
_chemical_formula_sum            'C6 H9 N3 O'
_chemical_formula_weight         139.16
_chemical_name_systematic
;
2-Amino-5,6-dimethylpyrimidin-4(1<i>H</i>)-one
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                97.374(10)
_cell_angle_beta                 104.521(9)
_cell_angle_gamma                92.038(10)
_cell_formula_units_Z            2
_cell_length_a                   6.613(2)
_cell_length_b                   7.018(3)
_cell_length_c                   7.078(3)
_cell_measurement_reflns_used    1892
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.5865
_cell_measurement_theta_min      2.934
_cell_volume                     314.6(2)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT, XPREP, and SADABS (Bruker, 2014)
;
_computing_molecular_graphics
;
SHELXTL (Bruker, 2014)
;
_computing_publication_material
;
XCIF (Bruker, 2014) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'Bruker Kappa/APEXII CCD'
_diffrn_measurement_method       'profile data from \f and \w scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4211
_diffrn_reflns_theta_full        24.987
_diffrn_reflns_theta_max         24.987
_diffrn_reflns_theta_min         2.934
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.9766
_exptl_absorpt_correction_T_min  0.8541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             148
_exptl_crystal_size_max          0.354
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.016
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.309
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1096
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0738
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1559P)^2^+0.0319P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2119
_refine_ls_wR_factor_ref         0.2277
_reflns_number_gt                794
_reflns_number_total             1096
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3624sup1.cif
_cod_data_source_block           I
_cod_database_code               2020507
_cod_database_fobs_code          2020507
_shelx_estimated_absorpt_t_min   0.964
_shelx_estimated_absorpt_t_max   0.998
_shelx_hkl_checksum              75943
_shelx_res_checksum              32668