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_2020508
_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--2-amino-5,6-dimethylpyrimidin-4(3<i>H</i>)-one (1/1)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 101.414(3)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   7.1880(7)
_cell_length_b                   28.047(3)
_cell_length_c                   13.3265(15)
_cell_measurement_reflns_used    9541
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.46
_cell_measurement_theta_min      2.68
_cell_volume                     2633.5(5)
_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)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0666
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33593
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.131
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.7003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.011
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.317
_refine_ls_extinction_coef       0.0022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         4745
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0615
_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^)+(0.0387P)^2^+3.4581P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1303
_reflns_number_gt                3217
_reflns_number_total             4745
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3624sup1.cif
_cod_data_source_block           II
_cod_database_code               2020508
_cod_database_fobs_code          2020508
_shelx_estimated_absorpt_t_min   0.975
_shelx_estimated_absorpt_t_max   0.999
_shelx_hkl_checksum              11328
_shelx_res_checksum              75501