data_2011138
_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  'Lena-3h'
_chemical_formula_sum  'C11 H11 N5 O4 , H2 O'
_chemical_formula_weight  295.26
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
_cell_length_a  18.170(4)
_cell_length_b  10.530(3)
_cell_length_c  6.972(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1334.0(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.470
_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  .78975(17)  .3631(3)  .1258(7)  .0577(11) Uani d . 1 . . O
  O2  .54559(15)  .2910(3)  .1905(6)  .0533(10) Uani d . 1 . . O
  O3 1.02148(19)  -.3010(4)  .1898(8)  .0930(16) Uani d . 1 . . O
  O4  .9512(2)  -.4611(4)  .1494(8)  .0876(15) Uani d . 1 . . O
  O5  .60984(19)  -.2423(4)  .3599(7)  .0629(12) Uani d . 1 . . O
  N1  .66752(18)  .3310(3)  .1619(6)  .0372(9) Uani d . 1 . . N
  N2  .75229(17)  .1604(3)  .1721(6)  .0348(9) Uani d . 1 . . N
  N3  .62488(16)  .1245(3)  .2113(6)  .0335(9) Uani d . 1 . . N
  N4  .70773(18)  -.0424(3)  .2157(6)  .0353(9) Uani d . 1 . . N
  N5  .9609(2)  -.3478(4)  .1737(7)  .0580(12) Uani d . 1 . . N
  C1  .7403(2)  .2863(4)  .1523(7)  .0384(11) Uani d . 1 . . C
  C2  .6969(2)  .0845(4)  .2002(6)  .0296(9) Uani d . 1 . . C
  C3  .6085(2)  .2528(4)  .1892(7)  .0348(10) Uani d . 1 . . C
  C4  .7747(2)  -.1104(4)  .2001(6)  .0318(10) Uani d . 1 . . C
  C5  .8446(2)  -.0583(4)  .2259(7)  .0372(10) Uani d . 1 . . C
  H5  .8502  .0281  .2501  .045 Uiso calc . 1 . . H
  C6  .9055(2)  -.1370(4)  .2148(7)  .0411(11) Uani d . 1 . . C
  H6  .9524  -.1035  .2308  .049 Uiso calc . 1 . . H
  C7  .8966(2)  -.2643(4)  .1804(7)  .0385(10) Uani d . 1 . . C
  C8  .8276(2)  -.3176(4)  .1545(8)  .0433(12) Uani d . 1 . . C
  H8  .8224  -.4043  .1324  .052 Uiso calc . 1 . . H
  C9  .7672(2)  -.2396(4)  .1621(7)  .0373(10) Uani d . 1 . . C
  H9  .7206  -.2735  .1415  .045 Uiso calc . 1 . . H
  C10  .6534(3)  .4680(4)  .1406(10)  .0593(15) Uani d . 1 . . C
  H10A  .6794  .4995  .0306  .089 Uiso calc R 1 . . H
  H10B  .6699  .5118  .2533  .089 Uiso calc R 1 . . H
  H10C  .6015  .4819  .1238  .089 Uiso calc R 1 . . H
  C11  .5629(2)  .0363(4)  .2329(9)  .0518(14) Uani d . 1 . . C
  H11A  .5176  .0834  .2362  .078 Uiso calc R 1 . . H
  H11B  .5683  -.0106  .3501  .078 Uiso calc R 1 . . H
  H11C  .5621  -.0215  .1264  .078 Uiso calc R 1 . . H
  H1N4  .674(2)  -.089(4)  .241(7)  .037(13) Uiso d . 1 . . H
  H1O5  .621(3)  -.277(6)  .463(9)  .07(2) Uiso d . 1 . . H
  H2O5  .559(5)  -.243(8)  .358(12)  .16(3) 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  .0364(17)  .0297(15)  .107(3)  -.0058(14)  .008(2)  -.004(2)
  O2  .0268(15)  .0418(17)  .091(3)  .0082(13)  -.0015(17)  -.003(2)
  O3  .040(2)  .089(3)  .150(5)  .021(2)  -.013(3)  -.025(4)
  O4  .061(2)  .049(2)  .153(4)  .0231(19)  .012(3)  -.005(3)
  O5  .0311(18)  .057(2)  .100(3)  .0003(16)  .000(2)  .019(3)
  N1  .0311(18)  .0258(17)  .055(2)  .0055(14)  .0010(18)  -.0007(18)
  N2  .0284(17)  .0260(16)  .050(2)  -.0006(14)  .0022(18)  -.0006(18)
  N3  .0219(15)  .0284(17)  .050(2)  -.0025(13)  -.0016(16)  -.0004(19)
  N4  .0227(16)  .0262(17)  .057(2)  .0005(14)  .0027(18)  .002(2)
  N5  .036(2)  .065(3)  .072(3)  .020(2)  .003(2)  -.002(3)
  C1  .033(2)  .030(2)  .052(3)  -.0016(19)  .002(2)  -.006(2)
  C2  .0254(17)  .0270(19)  .037(2)  -.0002(16)  .0032(19)  -.0017(19)
  C3  .032(2)  .029(2)  .044(2)  .0021(18)  .003(2)  -.004(2)
  C4  .0281(19)  .031(2)  .036(2)  .0040(17)  .0032(19)  .004(2)
  C5  .032(2)  .029(2)  .051(3)  -.0024(18)  -.004(2)  -.002(2)
  C6  .027(2)  .049(3)  .047(3)  -.0002(19)  -.001(2)  -.003(3)
  C7  .030(2)  .042(2)  .043(2)  .0116(19)  .003(2)  .003(2)
  C8  .042(2)  .033(2)  .055(3)  .0043(19)  .006(2)  -.002(2)
  C9  .029(2)  .032(2)  .051(3)  -.0019(17)  .001(2)  .001(2)
  C10  .047(3)  .025(2)  .105(5)  .003(2)  .005(3)  -.005(3)
  C11  .028(2)  .037(2)  .091(4)  -.0060(18)  .000(2)  .008(3)
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 . 1.223(5) ?
  O2 C3 . 1.212(5) ?
  O3 N5 . 1.210(6) ?
  O4 N5 . 1.218(6) ?
  O5 H1O5 .  .83(6) ?
  O5 H2O5 .  .93(8) ?
  N1 C3 . 1.365(5) ?
  N1 C1 . 1.404(5) ?
  N1 C10 . 1.473(5) ?
  N2 C2 . 1.300(5) ?
  N2 C1 . 1.351(5) ?
  N3 C2 . 1.377(5) ?
  N3 C3 . 1.391(5) ?
  N3 C11 . 1.468(5) ?
  N4 C2 . 1.355(5) ?
  N4 C4 . 1.416(5) ?
  N4 H1N4 .  .80(4) ?
  N5 C7 . 1.462(5) ?
  C4 C9 . 1.393(6) ?
  C4 C5 . 1.395(6) ?
  C5 C6 . 1.385(6) ?
  C5 H5 .  .9300 ?
  C6 C7 . 1.372(7) ?
  C6 H6 .  .9300 ?
  C7 C8 . 1.386(6) ?
  C8 C9 . 1.372(6) ?
  C8 H8 .  .9300 ?
  C9 H9 .  .9300 ?
  C10 H10A .  .9600 ?
  C10 H10B .  .9600 ?
  C10 H10C .  .9600 ?
  C11 H11A .  .9600 ?
  C11 H11B .  .9600 ?
  C11 H11C .  .9600 ?