#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2008515.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2008515 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _journal_page_first 749 _journal_page_last 751 _publ_section_title ; 6-Acetylamino-5-(diacetylamino)pyrimidine-2,4(1H,3H)-dione ; _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _[local]_cod_cif_authors_sg_H-M 'C 2/c' loop_ _publ_author_name 'Low, John Nicolson' 'Ferguson, George' 'Nogueras, Manuel' "S\'anchez, Adolfo" 'Cobo, Justo' _chemical_formula_moiety 'C10 H12 N4 O5' _chemical_formula_sum 'C10 H12 N4 O5' _chemical_formula_weight 268.24 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 22.2132(15) _cell_length_b 12.9986(13) _cell_length_c 8.5456(5) _cell_angle_alpha 90.00 _cell_angle_beta 96.107(5) _cell_angle_gamma 90.00 _cell_volume 2453.5(3) _cell_formula_units_Z 8 _cell_measurement_temperature 294.0(10) _exptl_crystal_density_diffrn 1.452 _diffrn_ambient_temperature 294.0(10) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol N1 .03080(6) .31381(11) .04484(19) .0337(4) Uani d . 1 . . N C2 -.01153(7) .23806(13) .0606(2) .0328(4) Uani d . 1 . . C O2 -.06195(5) .25717(10) .09441(18) .0445(4) Uani d . 1 . . O N3 .00786(6) .14070(11) .03314(19) .0359(4) Uani d . 1 . . N C4 .06613(7) .11251(12) .0089(2) .0325(4) Uani d . 1 . . C O4 .07855(5) .02146(9) -.01430(18) .0464(4) Uani d . 1 . . O C5 .10902(7) .19488(12) .0122(2) .0278(4) Uani d . 1 . . C N5 .17113(6) .17054(10) -.00144(17) .0269(3) Uani d . 1 . . N C51 .20994(7) .15195(13) .1372(2) .0312(4) Uani d . 1 . . C O51 .26332(5) .13685(10) .13554(16) .0415(3) Uani d . 1 . . O C511 .18181(10) .1534(2) .2876(2) .0574(6) Uani d . 1 . . C C52 .18970(8) .15068(14) -.1525(2) .0354(4) Uani d . 1 . . C O52 .23931(6) .11937(12) -.16984(17) .0553(4) Uani d . 1 . . O C521 .14322(10) .17220(19) -.2884(3) .0543(6) Uani d . 1 . . C C6 .08987(7) .29403(13) .0262(2) .0288(4) Uani d . 1 . . C N6 .12791(6) .37703(10) .02011(19) .0338(4) Uani d . 1 . . N C61 .11321(8) .48002(13) .0357(2) .0396(5) Uani d . 1 . . C O61 .06436(6) .50707(10) .0725(2) .0677(5) Uani d . 1 . . O C62 .16209(8) .55352(14) .0058(3) .0487(5) Uani d . 1 . . C H1 .0193 .3769 .0468 .040 Uiso calc R 1 . . H H3 -.0187 .0924 .0307 .043 Uiso calc R 1 . . H H51A .2119 .1376 .3733 .086 Uiso calc PR .85(3) . . H H51B .1500 .1032 .2834 .086 Uiso calc PR .85(3) . . H H51C .1653 .2205 .3032 .086 Uiso calc PR .85(3) . . H H51D .1396 .1699 .2666 .086 Uiso calc PR .15(3) . . H H51E .2015 .2044 .3565 .086 Uiso calc PR .15(3) . . H H51F .1862 .0870 .3367 .086 Uiso calc PR .15(3) . . H H52A .1615 .1667 -.3849 .081 Uiso calc PR .86(3) . . H H52B .1275 .2404 -.2787 .081 Uiso calc PR .86(3) . . H H52C .1108 .1233 -.2887 .081 Uiso calc PR .86(3) . . H H52D .1051 .1869 -.2500 .081 Uiso calc PR .14(3) . . H H52E .1390 .1132 -.3562 .081 Uiso calc PR .14(3) . . H H52F .1557 .2303 -.3462 .081 Uiso calc PR .14(3) . . H H6 .1648 .3637 .0050 .041 Uiso calc R 1 . . H H62A .1445 .6181 -.0292 .073 Uiso calc PR .68(2) . . H H62B .1850 .5261 -.0738 .073 Uiso calc PR .68(2) . . H H62C .1884 .5638 .1012 .073 Uiso calc PR .68(2) . . H H62D .2007 .5206 .0280 .073 Uiso calc PR .32(2) . . H H62E .1602 .6126 .0726 .073 Uiso calc PR .32(2) . . H H62F .1568 .5748 -.1023 .073 Uiso calc PR .32(2) . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 N1 .0201(7) .0243(7) .0577(10) .0026(5) .0082(6) .0025(7) C2 .0200(8) .0325(9) .0462(11) -.0009(7) .0041(7) .0037(8) O2 .0214(6) .0410(7) .0729(10) .0006(5) .0138(6) .0030(7) N3 .0193(7) .0275(7) .0616(10) -.0046(6) .0071(7) .0032(7) C4 .0209(8) .0276(9) .0493(11) -.0016(7) .0049(7) .0032(8) O4 .0286(7) .0252(7) .0871(11) -.0024(5) .0134(7) .0000(7) C5 .0166(7) .0264(8) .0411(10) .0005(6) .0054(7) .0026(7) N5 .0183(6) .0249(7) .0379(8) .0005(5) .0053(6) .0011(6) C51 .0237(8) .0286(9) .0420(10) .0017(7) .0070(7) .0013(8) O51 .0211(6) .0531(8) .0509(8) .0059(5) .0057(5) .0029(6) C511 .0391(11) .0932(18) .0410(12) .0214(12) .0088(9) .0052(12) C52 .0317(9) .0337(9) .0420(11) -.0009(7) .0094(8) -.0026(8) O52 .0418(8) .0759(11) .0505(9) .0184(7) .0159(7) -.0080(8) C521 .0499(13) .0711(16) .0413(12) .0015(11) .0019(10) -.0022(10) C6 .0182(7) .0285(8) .0401(10) -.0008(6) .0048(7) .0024(7) N6 .0184(7) .0247(7) .0594(10) -.0007(5) .0086(6) -.0016(7) C61 .0257(9) .0273(9) .0660(13) .0012(7) .0055(8) -.0017(9) O61 .0343(8) .0319(8) .1414(16) .0035(6) .0304(9) -.0074(9) C62 .0332(10) .0261(9) .0871(17) -.0024(8) .0080(10) -.0003(10) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag N1 C2 . 1.378(2) no N1 C6 . 1.3629(19) no C2 O2 . 1.2118(19) no C2 N3 . 1.365(2) no N3 C4 . 1.382(2) no C4 O4 . 1.236(2) no C4 C5 . 1.431(2) no C5 N5 . 1.4323(19) yes C5 C6 . 1.366(2) no N5 C51 . 1.410(2) yes N5 C52 . 1.420(2) yes C51 O51 . 1.2034(19) no C51 C511 . 1.488(3) no C52 O52 . 1.199(2) no C52 C521 . 1.496(3) no C6 N6 . 1.375(2) yes N6 C61 . 1.388(2) yes C61 O61 . 1.213(2) no C61 C62 . 1.488(2) no