#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/01/2200190.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_2200190 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o377 _journal_page_last o379 _publ_section_title ; 5-(1-Acetamido-3-methylbutyl)-5-methylimidazolidine-2,4-dione monohydrate ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'SethuSankar, K.' 'Thennarasu, S.' 'Velmurugan, D.' 'Shanmuga Sundara Raj, S.' 'Fun, H.-K.' 'Perumal, P.T.' _chemical_formula_moiety 'C11 H19 N3 O3, H2 O1' _chemical_formula_sum 'C11 H21 N3 O4' _chemical_formula_iupac 'C11 H19 N3 O3, H2 O1' _chemical_formula_weight 259.31 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 6.27700(10) _cell_length_b 19.7080(4) _cell_length_c 11.93990(10) _cell_angle_alpha 90.00 _cell_angle_beta 101.64 _cell_angle_gamma 90.00 _cell_volume 1446.67(4) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.191 _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 .31466(19) .44818(6) .39815(12) .0448(3) Uani d . 1 . . O O2 .8988(2) .41823(7) .43487(12) .0431(3) Uani d . 1 . . O O3 .7688(2) .60247(7) .28229(13) .0560(4) Uani d . 1 . . O O4 .2050(2) .78488(6) .14294(15) .0617(5) Uani d . 1 . . O N1 .2575(2) .55935(6) .33608(12) .0339(3) Uani d . 1 . . N H1 .1214 .5631 .3372 .041 Uiso calc R 1 . . H N2 .5788(2) .51240(6) .33750(12) .0334(3) Uani d . 1 . . N H2 .6771 .4816 .3420 .040 Uiso calc R 1 . . H N3 .0959(2) .68137(7) .18933(13) .0384(4) Uani d . 1 . . N H3 -.0113 .6583 .2043 .046 Uiso calc R 1 . . H C1 -.1523(3) .77553(11) .1853(2) .0645(6) Uani d . 1 . . C H1A -.1361 .7976 .2582 .097 Uiso calc R 1 . . H H1B -.2535 .7387 .1817 .097 Uiso calc R 1 . . H H1C -.2058 .8075 .1256 .097 Uiso calc R 1 . . H C2 .0655(3) .74846(8) .17051(16) .0398(4) Uani d . 1 . . C C3 .2967(2) .64486(8) .18620(14) .0333(4) Uani d . 1 . . C H3A .4023 .6775 .1678 .040 Uiso calc R 1 . . H C4 .6048(2) .57753(8) .30615(14) .0336(4) Uani d . 1 . . C C5 .3908(2) .61488(7) .30639(14) .0312(4) Uani d . 1 . . C C6 .4305(3) .66987(9) .39918(17) .0491(5) Uani d . 1 . . C H6A .2941 .6897 .4063 .074 Uiso calc R 1 . . H H6B .5233 .7044 .3785 .074 Uiso calc R 1 . . H H6C .4990 .6500 .4708 .074 Uiso calc R 1 . . H C7 .3733(2) .50147(7) .36149(14) .0305(3) Uani d . 1 . . C C8 .2566(3) .59094(9) .09159(16) .0457(5) Uani d . 1 . . C H8A .3730 .5578 .1074 .055 Uiso calc R 1 . . H H8B .1218 .5676 .0943 .055 Uiso calc R 1 . . H C9 .2432(4) .61855(10) -.02962(17) .0566(5) Uani d . 1 . . C H9 .1578 .6605 -.0373 .068 Uiso calc R 1 . . H C10 .1258(5) .56736(15) -.1183(2) .0895(9) Uani d . 1 . . C H10A .2043 .5252 -.1102 .134 Uiso calc R 1 . . H H10B .1189 .5850 -.1939 .134 Uiso calc R 1 . . H H10C -.0189 .5599 -.1061 .134 Uiso calc R 1 . . H C11 .4666(6) .63487(17) -.0520(3) .1010(10) Uani d . 1 . . C H11A .5341 .6689 .0010 .152 Uiso calc R 1 . . H H11B .4530 .6515 -.1287 .152 Uiso calc R 1 . . H H11C .5544 .5946 -.0425 .152 Uiso calc R 1 . . H H1O .871(4) .3784(13) .414(2) .069(7) Uiso d . 1 . . H H2O 1.033(5) .4268(13) .420(2) .078(8) 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 .0390(6) .0307(6) .0666(9) -.0022(5) .0153(6) .0142(5) O2 .0370(6) .0307(7) .0653(9) .0031(5) .0191(6) -.0002(6) O3 .0342(6) .0503(8) .0876(11) -.0054(6) .0220(7) .0188(7) O4 .0527(8) .0317(7) .1072(13) .0011(6) .0320(8) .0211(7) N1 .0252(6) .0302(7) .0490(9) .0038(5) .0140(6) .0114(6) N2 .0266(6) .0283(7) .0476(8) .0044(5) .0131(6) .0055(5) N3 .0303(7) .0291(7) .0562(9) -.0021(5) .0096(6) .0121(6) C1 .0430(10) .0446(11) .1070(19) .0095(9) .0176(11) .0152(11) C2 .0369(8) .0298(8) .0513(11) .0010(7) .0058(7) .0081(7) C3 .0334(7) .0245(7) .0430(10) -.0010(6) .0104(7) .0067(6) C4 .0275(7) .0343(8) .0404(9) -.0023(6) .0103(6) .0051(6) C5 .0310(7) .0253(7) .0391(9) .0004(6) .0112(6) .0046(6) C6 .0651(12) .0370(9) .0437(11) .0015(8) .0076(9) -.0024(7) C7 .0266(7) .0294(8) .0361(8) -.0012(6) .0081(6) .0029(6) C8 .0606(11) .0323(9) .0430(11) -.0018(8) .0073(9) .0034(7) C9 .0823(15) .0451(11) .0413(11) .0069(10) .0096(10) .0049(8) C10 .126(3) .0854(19) .0504(15) -.0083(18) .0027(15) -.0112(12) C11 .134(3) .101(2) .080(2) -.026(2) .0509(19) .0090(16) 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 C7 . 1.222(2) y O2 H1O . .83(3) ? O2 H2O . .91(3) ? O3 C4 . 1.225(2) y O4 C2 . 1.227(2) y N1 C7 . 1.354(2) y N1 C5 . 1.464(2) y N1 H1 . .8600 ? N2 C4 . 1.356(2) y N2 C7 . 1.393(2) y N2 H2 . .8600 ? N3 C2 . 1.348(2) y N3 C3 . 1.458(2) y N3 H3 . .8600 ? C1 C2 . 1.511(3) ? C1 H1A . .9600 ? C1 H1B . .9600 ? C1 H1C . .9600 ? C3 C5 . 1.554(2) ? C3 C8 . 1.534(2) ? C3 H3A . .9800 ? C4 C5 . 1.533(2) y C5 C6 . 1.534(2) ? C6 H6A . .9600 ? C6 H6B . .9600 ? C6 H6C . .9600 ? C8 C9 . 1.532(3) ? C8 H8A . .9700 ? C8 H8B . .9700 ? C9 C11 . 1.514(4) ? C9 C10 . 1.538(3) ? C9 H9 . .9800 ? C10 H10A . .9600 ? C10 H10B . .9600 ? C10 H10C . .9600 ? C11 H11A . .9600 ? C11 H11B . .9600 ? C11 H11C . .9600 ? _cod_database_code 2200190