5-[(5-Methylthiazol-2-yl)diazenyl]pyrimidine-2,4,6(1<i>H</i>,3<i>H</i>,5<i>H</i>)-trione
Hökelek, Tuncer; Seferoğlu, Zeynel; Şahin, Ertan; Ertan, Nermin; Acta Crystallographica Section E 63 (2007) o1506–o1508; doi:10.1107/S1600536807009051

data_2212612
_publ_section_title
5-[(5-Methylthiazol-2-yl)diazenyl]pyrimidine-2,4,6(1<i>H</i>,3<i>H</i>,5<i>H</i>)-trione
_journal_coeditor_code           IM2004
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1506
_journal_page_last               o1508
_journal_paper_doi               10.1107/S1600536807009051
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C8 H7 N5 O3 S'
_chemical_formula_moiety         'C8 H7 N5 O3 S'
_chemical_formula_sum            'C8 H7 N5 O3 S'
_chemical_formula_weight         253.24
_chemical_name_systematic
;
5-[(5-Methylthiazol-2-yl)diazenyl]pyrimidine-2,4,6(1H,3H,5H)-trione
;
_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                 116.321(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.092(2)
_cell_length_b                   7.0989(9)
_cell_length_c                   12.913(2)
_cell_measurement_reflns_used    4440
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      30.5407
_cell_measurement_theta_min      2.9696
_cell_volume                     1075.7(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID-S'
_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  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0726
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28688
_diffrn_reflns_theta_full        30.66
_diffrn_reflns_theta_max         30.66
_diffrn_reflns_theta_min         3.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.306
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.544
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3294
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.1478
_refine_ls_R_factor_gt           0.1064
_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^)+(0.1678P)^2^+0.1113P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3017
_refine_ls_wR_factor_ref         0.3406
_reflns_number_gt                2154
_reflns_number_total             3294
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2004.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212612
_cod_database_fobs_code          2212612