#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011974.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_2011974 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 604 _journal_page_last 607 _publ_section_title ; N-(2-Amino-1,6--dihydro-5-nitroso-6-oxopyrimidin-4-yl)-L-isoleucine--water (4/1): interplay of molecular and supramolecular structures ; _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _[local]_cod_cif_authors_sg_H-M 'C 2' loop_ _publ_author_name 'Low, John N.' 'Cannon, Debbie' 'Quesada, Antonio' 'Marchal, Antonio' 'Melguizo, Manuel' 'Nogueras, Manuel' "S\'anchez, Adolfo" 'Glidewell, Christopher' _chemical_formula_moiety '2C10 H15 N5 O4, 0.5H2 O' _chemical_formula_sum 'C20 H31 N10 O8.5' _chemical_formula_weight 547.55 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 21.4179(6) _cell_length_b 11.1466(2) _cell_length_c 14.9649(3) _cell_angle_alpha 90 _cell_angle_beta 133.4280(6) _cell_angle_gamma 90 _cell_volume 2594.61(10) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _exptl_crystal_density_diffrn 1.400 _diffrn_ambient_temperature 150(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 .5000 .61851(18) .5000 .0268(5) Uani d S 1 . . O H1 .4871 .5614 .5322 .032 Uiso calc R 1 . . H N11 .44480(10) .52852(15) .69535(15) .0195(3) Uani d . 1 . . N H11 .5002 .5442 .7494 .023 Uiso calc R 1 . . H C12 .39650(12) .56701(17) .71881(18) .0181(4) Uani d . 1 . . C N12 .43369(10) .64238(16) .81067(16) .0223(4) Uani d . 1 . . N H12A .4058 .6684 .8305 .027 Uiso calc R 1 . . H H12B .4865 .6669 .8524 .027 Uiso calc R 1 . . H N13 .31660(10) .53036(15) .65620(15) .0192(3) Uani d . 1 . . N C14 .27856(12) .46259(17) .55656(17) .0172(4) Uani d . 1 . . C N14 .20016(10) .42073(16) .49368(15) .0203(4) Uani d . 1 . . N H14 .1733 .3860 .4225 .024 Uiso calc R 1 . . H C15 .32039(11) .43449(17) .51331(18) .0169(4) Uani d . 1 . . C N15 .28701(10) .38180(15) .40865(16) .0208(4) Uani d . 1 . . N O15 .20862(9) .34663(14) .33245(14) .0262(3) Uani d . 1 . . O C16 .41009(12) .46673(16) .59129(18) .0184(4) Uani d . 1 . . C O16 .45465(9) .44099(12) .56969(14) .0219(3) Uani d . 1 . . O C17 .15551(12) .42859(19) .53504(19) .0201(4) Uani d . 1 . . C H17 .1956 .4627 .6201 .024 Uiso calc R 1 . . H C18 .13032(12) .30311(18) .53834(18) .0201(4) Uani d . 1 . . C O11 .12976(11) .21762(13) .48880(16) .0284(3) Uani d . 1 . . O O12 .10585(10) .30118(14) .59959(14) .0267(3) Uani d . 1 . . O H12 .0763 .2394 .5801 .040 Uiso calc R 1 . . H C19 .07362(14) .5069(2) .4507(2) .0278(5) Uani d . 1 . . C H19 .0452 .5007 .4825 .033 Uiso calc R 1 . . H C110 .00947(14) .4618(2) .3187(2) .0394(6) Uani d . 1 . . C H11A .0314 .4808 .2797 .047 Uiso calc R 1 . . H H11B .0050 .3735 .3192 .047 Uiso calc R 1 . . H C111 -.07952(17) .5160(4) .2417(3) .0641(11) Uani d . 1 . . C H11C -.0764 .6030 .2359 .096 Uiso calc R 1 . . H H11D -.1012 .4991 .2805 .096 Uiso calc R 1 . . H H11E -.1184 .4809 .1590 .096 Uiso calc R 1 . . H C112 .0981(2) .6379(2) .4616(3) .0458(7) Uani d . 1 . . C H11F .0460 .6872 .4094 .069 Uiso calc R 1 . . H H11G .1288 .6469 .4350 .069 Uiso calc R 1 . . H H11H .1353 .6638 .5474 .069 Uiso calc R 1 . . H O26 .10551(8) .19504(13) .04600(13) .0231(3) Uani d . 1 . . O N21 .23517(11) .28431(16) .17345(16) .0216(4) Uani d . 1 . . N H21 .2303 .2977 .2263 .026 Uiso calc R 1 . . H N22 .36878(11) .37132(19) .31015(17) .0290(4) Uani d . 1 . . N H22A .4170 .3946 .3322 .035 Uiso calc R 1 . . H H22B .3611 .3821 .3602 .035 Uiso calc R 1 . . H N23 .32167(11) .30536(16) .12846(16) .0220(4) Uani d . 1 . . N N24 .27562(11) .22919(17) -.05009(16) .0237(4) Uani d . 1 . . N H24 .2373 .1896 -.1195 .028 Uiso calc R 1 . . H C22 .30843(13) .32067(19) .20265(19) .0211(4) Uani d . 1 . . C C24 .26018(13) .25010(18) .02096(18) .0197(4) Uani d . 1 . . C C25 .18060(12) .21137(18) -.01826(18) .0201(4) Uani d . 1 . . C O25 .11886(10) .13683(16) -.20393(14) .0340(4) Uani d . 1 . . O N25 .11403(11) .15777(17) -.12476(16) .0260(4) Uani d . 1 . . N C27 .35392(12) .2700(2) -.01590(18) .0220(4) Uani d . 1 . . C H27 .4017 .2630 .0755 .026 Uiso calc R 1 . . H C26 .16953(12) .22804(18) .06538(18) .0195(4) Uani d . 1 . . C C28 .34503(13) .4022(2) -.0496(2) .0246(4) Uani d . 1 . . C C29 .37784(14) .1929(2) -.07409(19) .0245(4) Uani d . 1 . . C H29 .4332 .2253 -.0436 .029 Uiso calc R 1 . . H O21 .27940(10) .45754(15) -.11418(17) .0372(4) Uani d . 1 . . O O22 .42100(9) .44731(15) .00193(17) .0331(4) Uani d . 1 . . O H22 .4166 .5218 -.0093 .050 Uiso calc R 1 . . H C210 .31149(14) .2024(2) -.21465(19) .0301(5) Uani d . 1 . . C H21A .2610 .1524 -.2488 .036 Uiso calc R 1 . . H H21B .2918 .2866 -.2385 .036 Uiso calc R 1 . . H C211 .34572(17) .1629(3) -.2712(2) .0400(6) Uani d . 1 . . C H21C .3636 .0787 -.2504 .060 Uiso calc R 1 . . H H21D .3951 .2128 -.2390 .060 Uiso calc R 1 . . H H21E .3005 .1717 -.3609 .060 Uiso calc R 1 . . H C212 .39455(18) .0632(2) -.0300(3) .0409(6) Uani d . 1 . . C H21F .3426 .0297 -.0539 .061 Uiso calc R 1 . . H H21G .4418 .0608 .0597 .061 Uiso calc R 1 . . H H21H .4100 .0159 -.0677 .061 Uiso calc R 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(11) .0182(9) .0467(13) .000 .0366(11) .000 N11 .0137(7) .0236(8) .0224(8) -.0010(6) .0129(7) -.0020(7) C12 .0182(9) .0182(9) .0199(9) .0007(7) .0138(8) .0014(7) N12 .0162(8) .0280(9) .0223(8) -.0029(7) .0131(7) -.0061(7) N13 .0170(8) .0233(8) .0208(8) -.0017(7) .0143(7) -.0026(7) C14 .0183(9) .0177(9) .0201(9) -.0006(7) .0149(8) -.0004(7) N14 .0190(8) .0267(9) .0227(8) -.0044(7) .0171(7) -.0065(7) C15 .0173(9) .0179(9) .0219(9) .0001(7) .0159(8) .0003(7) N15 .0205(8) .0222(8) .0229(8) -.0020(7) .0161(7) -.0024(7) O15 .0211(7) .0337(8) .0253(8) -.0071(6) .0165(7) -.0092(6) C16 .0192(9) .0159(9) .0236(10) .0001(7) .0161(8) .0009(7) O16 .0229(7) .0219(7) .0316(8) -.0003(6) .0228(6) -.0016(6) C17 .0202(9) .0241(10) .0257(10) -.0047(8) .0195(9) -.0050(8) C18 .0168(9) .0242(10) .0217(10) -.0014(8) .0142(8) -.0004(8) O11 .0352(8) .0225(7) .0380(9) -.0032(6) .0292(8) -.0040(7) O12 .0303(8) .0303(8) .0328(8) -.0060(6) .0269(7) -.0027(7) C19 .0291(11) .0243(10) .0448(13) .0035(9) .0310(11) .0045(9) C110 .0273(11) .0427(14) .0387(13) .0055(11) .0191(11) .0115(11) C111 .0321(14) .101(3) .0569(18) .0214(16) .0298(14) .044(2) C112 .0635(17) .0248(12) .083(2) .0041(12) .0632(18) .0034(13) O26 .0170(7) .0299(8) .0267(8) -.0048(6) .0166(6) -.0023(6) N21 .0202(8) .0277(9) .0223(8) -.0045(7) .0167(7) -.0037(7) N22 .0236(9) .0467(11) .0242(9) -.0144(8) .0193(8) -.0139(8) N23 .0211(8) .0290(9) .0215(8) -.0054(7) .0168(7) -.0047(7) N24 .0227(8) .0316(9) .0214(9) -.0066(7) .0169(8) -.0065(7) C22 .0201(9) .0239(10) .0237(10) -.0018(8) .0167(9) -.0025(8) C24 .0194(9) .0224(10) .0188(10) -.0011(8) .0137(8) -.0008(7) C25 .0184(9) .0224(9) .0198(9) -.0035(8) .0132(8) -.0012(8) O25 .0331(8) .0456(10) .0239(8) -.0117(8) .0199(7) -.0107(7) N25 .0239(8) .0312(10) .0203(8) -.0054(8) .0142(8) -.0028(7) C27 .0180(9) .0300(11) .0207(10) -.0031(8) .0143(9) -.0031(8) C26 .0172(9) .0205(9) .0209(10) -.0018(7) .0132(9) .0010(8) C28 .0231(10) .0302(11) .0246(10) -.0034(9) .0180(9) -.0058(9) C29 .0215(10) .0314(11) .0228(10) .0032(9) .0160(9) .0000(9) O21 .0248(8) .0337(9) .0467(10) .0003(7) .0221(8) -.0020(8) O22 .0256(8) .0306(8) .0456(10) -.0015(7) .0254(8) .0003(7) C210 .0271(11) .0405(13) .0217(10) .0043(10) .0165(9) -.0032(9) C211 .0394(13) .0578(16) .0326(13) .0036(12) .0286(12) -.0053(12) C212 .0487(15) .0352(13) .0421(14) .0114(12) .0325(13) .0055(11) 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 H1 . .95 no N11 C12 . 1.370(2) y C12 N13 . 1.330(2) y N13 C14 . 1.337(3) y C14 C15 . 1.455(3) y C15 C16 . 1.449(3) y C16 N11 . 1.364(3) y C12 N12 . 1.313(3) y C14 N14 . 1.323(2) y C15 N15 . 1.330(3) y N15 O15 . 1.281(2) y C16 O16 . 1.234(2) y N11 H11 . .8800 no N12 H12A . .8800 no N12 H12B . .8800 no N14 C17 . 1.456(2) no N14 H14 . .8800 no C17 C18 . 1.512(3) no C17 C19 . 1.545(3) no C17 H17 . 1.0000 no C18 O11 . 1.202(3) no C18 O12 . 1.333(2) no O12 H12 . .8400 no C19 C110 . 1.520(4) no C19 C112 . 1.522(3) no C19 H19 . 1.0000 no C110 C111 . 1.518(3) no C110 H11A . .9900 no C110 H11B . .9900 no C111 H11C . .9800 no C111 H11D . .9800 no C111 H11E . .9800 no C112 H11F . .9800 no C112 H11G . .9800 no C112 H11H . .9800 no N21 C22 . 1.369(3) y C22 N23 . 1.332(3) y N23 C24 . 1.337(3) y C24 C25 . 1.435(3) y C25 C26 . 1.437(3) y C26 N21 . 1.364(3) y C22 N22 . 1.311(3) y C24 N24 . 1.333(3) y C25 N25 . 1.344(3) y N25 O25 . 1.279(2) y C26 O26 . 1.246(2) y N21 H21 . .8800 no N22 H22A . .8800 no N22 H22B . .8800 no N24 C27 . 1.449(3) no N24 H24 . .8800 no C27 C28 . 1.527(3) no C27 C29 . 1.540(3) no C27 H27 . 1.0000 no C28 O21 . 1.193(3) no C28 O22 . 1.330(3) no C29 C212 . 1.526(4) no C29 C210 . 1.531(3) no C29 H29 . 1.0000 no O22 H22 . .8400 no C210 C211 . 1.517(3) no C210 H21A . .9900 no C210 H21B . .9900 no C211 H21C . .9800 no C211 H21D . .9800 no C211 H21E . .9800 no C212 H21F . .9800 no C212 H21G . .9800 no C212 H21H . .9800 no _cod_database_code 2011974