data_2011140
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  832
_journal_page_last  835
_publ_section_title
;
3,5-Dimethyl-6-(4-nitroanilino)-2,3,4,5-tetrahydro-1,3,5-triazine-2,4-dione,
 (II),
3,5-dimethyl-6-(N-methyl-4-anilino)-2,3,4,5-tetrahydro-1,3,5-triazine-2,4-dione
 (III),
1,3,5-trimethyl-6-(4-nitrophenylimino)-1,3,5-triazinane-2,4-dione, (IV)
;
loop_
_publ_author_name
  'Taycher, Hellena'
  'Shteiman, Vitaly'
  'Botoshansky, Mark'
  'Kaftory, Menahem'
_chemical_name_common  'Lenaa3'
_chemical_formula_sum  'C12 H13 N5 O4'
_chemical_formula_weight  291.27
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  8.253(6)
_cell_length_b  8.493(3)
_cell_length_c  10.084(2)
_cell_angle_alpha  78.79
_cell_angle_beta  88.52
_cell_angle_gamma  74.95
_cell_volume  669.3(6)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.445
_diffrn_ambient_temperature  293(2)
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
  O1  .2041(2)  .03085(18)  .10070(18)  .0649(5) Uani d . 1 . . O
  O2  .28833(19)  .54925(18)  .04935(16)  .0576(4) Uani d . 1 . . O
  O3  -.6043(3)  .0763(3)  .6994(2)  .0991(7) Uani d . 1 . . O
  O4  -.7843(2)  .1975(3)  .5373(2)  .0852(6) Uani d . 1 . . O
  N1  .2571(2)  .2852(2)  .08282(17)  .0463(4) Uani d . 1 . . N
  N2  .0088(2)  .23124(19)  .18234(17)  .0452(4) Uani d . 1 . . N
  N3  .0641(2)  .49373(19)  .16930(16)  .0443(4) Uani d . 1 . . N
  N4  -.1612(2)  .4446(2)  .29049(18)  .0529(5) Uani d . 1 . . N
  N5  -.6431(3)  .1652(3)  .5889(2)  .0643(6) Uani d . 1 . . N
  C1  .1604(3)  .1725(2)  .1215(2)  .0462(5) Uani d . 1 . . C
  C2  -.0375(2)  .3867(2)  .22033(19)  .0422(5) Uani d . 1 . . C
  C3  .2081(2)  .4500(2)  .09606(19)  .0424(5) Uani d . 1 . . C
  C4  -.2752(3)  .3656(3)  .3637(2)  .0468(5) Uani d . 1 . . C
  C5  -.2292(3)  .2499(3)  .4837(2)  .0543(6) Uani d . 1 . . C
  C6  -.3488(3)  .1846(3)  .5591(2)  .0568(6) Uani d . 1 . . C
  C7  -.5143(3)  .2354(3)  .5129(2)  .0487(5) Uani d . 1 . . C
  C8  -.5634(3)  .3523(3)  .3965(2)  .0550(6) Uani d . 1 . . C
  C9  -.4453(3)  .4195(3)  .3222(2)  .0568(6) Uani d . 1 . . C
  C10  -.1086(4)  .1228(3)  .1970(3)  .0607(6) Uani d . 1 . . C
  C11  .0211(4)  .6619(3)  .2030(3)  .0582(6) Uani d . 1 . . C
  C12  .4186(3)  .2265(3)  .0171(3)  .0618(6) Uani d . 1 . . C
  H5  -.116(3)  .216(3)  .512(2)  .059(6) Uiso d . 1 . . H
  H6  -.322(3)  .109(3)  .635(3)  .066(7) Uiso d . 1 . . H
  H8  -.678(3)  .385(3)  .368(3)  .070(7) Uiso d . 1 . . H
  H9  -.478(3)  .505(4)  .242(3)  .076(8) Uiso d . 1 . . H
  H101  -.088(4)  .063(4)  .123(3)  .102(10) Uiso d . 1 . . H
  H102  -.223(4)  .194(4)  .184(3)  .082(9) Uiso d . 1 . . H
  H103  -.093(3)  .053(4)  .282(3)  .075(8) Uiso d . 1 . . H
  H111  -.095(4)  .723(4)  .172(3)  .094(10) Uiso d . 1 . . H
  H112  .094(4)  .721(4)  .163(3)  .098(10) Uiso d . 1 . . H
  H113  .026(4)  .641(4)  .303(4)  .099(10) Uiso d . 1 . . H
  H121  .487(4)  .122(5)  .071(4)  .105(11) Uiso d . 1 . . H
  H122  .481(4)  .308(4)  .003(3)  .098(10) Uiso d . 1 . . H
  H123  .401(4)  .209(4)  -.069(4)  .102(11) Uiso d . 1 . . 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
  O1  .0702(10)  .0404(8)  .0865(12)  -.0141(7)  .0127(9)  -.0200(8)
  O2  .0582(9)  .0497(8)  .0684(10)  -.0242(7)  .0111(7)  -.0074(7)
  O3  .1157(17)  .1218(18)  .0681(13)  -.0642(15)  .0160(12)  .0051(12)
  O4  .0597(11)  .1067(16)  .1006(15)  -.0372(11)  .0201(10)  -.0286(12)
  N1  .0468(9)  .0426(9)  .0506(10)  -.0135(7)  .0060(7)  -.0100(7)
  N2  .0515(10)  .0400(9)  .0501(10)  -.0203(7)  .0073(7)  -.0120(7)
  N3  .0484(9)  .0384(9)  .0506(10)  -.0165(7)  .0043(7)  -.0128(7)
  N4  .0543(10)  .0546(10)  .0574(11)  -.0213(8)  .0132(8)  -.0205(8)
  N5  .0720(14)  .0709(13)  .0616(13)  -.0326(11)  .0211(11)  -.0241(11)
  C1  .0504(11)  .0403(11)  .0488(11)  -.0134(9)  .0012(9)  -.0083(8)
  C2  .0467(10)  .0410(10)  .0418(10)  -.0153(8)  -.0003(8)  -.0099(8)
  C3  .0441(10)  .0403(10)  .0426(10)  -.0127(8)  -.0039(8)  -.0046(8)
  C4  .0496(11)  .0486(11)  .0485(11)  -.0174(9)  .0090(9)  -.0192(9)
  C5  .0450(12)  .0606(13)  .0568(13)  -.0120(10)  -.0030(10)  -.0119(10)
  C6  .0651(14)  .0579(13)  .0455(12)  -.0162(11)  .0008(10)  -.0052(10)
  C7  .0516(12)  .0544(12)  .0467(11)  -.0204(10)  .0111(9)  -.0178(9)
  C8  .0448(12)  .0655(14)  .0560(13)  -.0154(10)  .0003(10)  -.0136(11)
  C9  .0552(13)  .0636(14)  .0501(13)  -.0174(11)  -.0016(10)  -.0044(11)
  C10  .0702(17)  .0532(14)  .0729(17)  -.0344(13)  .0192(13)  -.0231(13)
  C11  .0668(16)  .0454(12)  .0710(17)  -.0219(11)  .0083(13)  -.0228(11)
  C12  .0519(13)  .0576(15)  .0753(18)  -.0114(11)  .0165(12)  -.0174(13)
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
  O1 C1 . 1.221(2) ?
  O2 C3 . 1.221(2) ?
  O3 N5 . 1.216(3) ?
  O4 N5 . 1.231(3) ?
  N1 C3 . 1.384(3) ?
  N1 C1 . 1.393(3) ?
  N1 C12 . 1.484(3) ?
  N2 C1 . 1.395(3) ?
  N2 C2 . 1.401(2) ?
  N2 C10 . 1.487(3) ?
  N3 C3 . 1.388(3) ?
  N3 C2 . 1.409(3) ?
  N3 C11 . 1.483(3) ?
  N4 C2 . 1.274(3) ?
  N4 C4 . 1.406(3) ?
  N5 C7 . 1.478(3) ?
  C4 C5 . 1.394(3) ?
  C4 C9 . 1.406(3) ?
  C5 C6 . 1.393(3) ?
  C6 C7 . 1.385(3) ?
  C7 C8 . 1.375(3) ?
  C8 C9 . 1.386(3) ?