6-Acetylamino-5-(diacetylamino)pyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione
Low, John Nicolson; Ferguson, George; Nogueras, Manuel; Sánchez, Adolfo; Cobo, Justo; Acta Crystallographica Section C 55 (1999) 749–751; doi:10.1107/S0108270198018290

data_2008515
_publ_section_title
;
 6-Acetylamino-5-(diacetylamino)pyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              749
_journal_page_last               751
_journal_paper_doi               10.1107/S0108270198018290
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C10 H12 N4 O5'
_chemical_formula_sum            'C10 H12 N4 O5'
_chemical_formula_weight         268.24
_chemical_name_systematic
;
5,5,6-Triacetyl-5,6-diaminopyrimidine-2,4-(1H,3H)-dione
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.107(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.2132(15)
_cell_length_b                   12.9986(13)
_cell_length_c                   8.5456(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      19.28
_cell_measurement_theta_min      9.43
_cell_volume                     2453.5(3)
_computing_cell_refinement       'SET4 & CELDIM (Enraf-Nonius, 1992)'
_computing_data_collection       'CAD4 (Enraf-Nonius, 1992)'
_computing_data_reduction        'DATRD2 in NRCVAX96 (Gabe et al., 1989)'
_computing_molecular_graphics
'NRCVAX96, ORTEPII (Johnson, 1976) and PLATON (Spek, 1998)'
_computing_publication_material
'NRCVAX96, SHELXL97  and WordPerfect macro PREP8 (Ferguson, 1998)'
_computing_structure_refinement  'NRCVAX96 and SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2873
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         2.92
_diffrn_standards_decay_%        'no decay, variation 0.5'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.174
_refine_ls_extinction_coef       0.0016(4)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997b)'
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2810
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0426
_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^)+(0.0511P)^2^+0.7175P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1087
_reflns_number_gt                1814
_reflns_number_total             2810
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1260.cif
_cod_data_source_block           9775
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2008515
_cod_database_fobs_code          2008515