data_2005192 _journal_name_full 'Acta Crystallographica' _journal_year 1996 _journal_volume C52 _journal_page_first 2087 _journal_page_last 2090 _publ_section_title ; Glycyl-L-Leucyl-L-Tyrosine Dihydrate 2-Propanol Solvate ; _chemical_formula_iupac 'C17 H25 N3 O5 , C3 H8 O , 2H2 O' _chemical_formula_sum 'C20 H37 N3 O8' _chemical_formula_weight 447.53 _symmetry_cell_setting Triclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.179(2) _cell_length_b 11.104(3) _cell_length_c 12.202(2) _cell_angle_alpha 84.08(2) _cell_angle_beta 83.98(1) _cell_angle_gamma 75.52(2) _cell_volume 1193.7(5) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.245 _cell_measurement_temperature 120(2) loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv O1A 1 .1524(7) .7288(6) .1843(5) .024(1) O2A 1 -0.1761(6) .5798(6) .4794(5) .028(1) O3A 1 .0951(7) .6260(6) .7588(5) .024(1) O4A 1 -.0157(7) .4851(6) .8511(5) .032(2) O5A 1 .7244(7) .2955(6) .6379(6) .033(2) H25A 1 .746(2) .31(1) .699(4) .049 O1B 1 .2912(7) .6979(6) .5162(5) .031(2) O2B 1 .6960(6) .5681(6) .2527(5) .027(1) O3B 1 .3722(7) .6457(6) -.0287(5) .027(1) O4B 1 .5406(7) .4968(6) -0.1113(5) .025(1) O5B 1 -.0224(8) .2612(7) .1975(6) .038(2) H25B 1 -.087(4) .316(6) .23(1) .057 O1C 1 .3302(8) .8828(6) .8056(6) .037(2) H8C 1 .298(9) .876(6) .872(3) .056 O1D 1 .8318(8) .9021(7) 1.0089(6) .040(2) O1E 1 .8038(7) 1.3257(6) .8507(6) .030(1) H1E 1 .87(1) 1.30(1) .92(1) .045 O1F 1 .9100(8) 1.1330(6) 1.0212(6) .038(2) O1G 1 -0.173(1) .3424(8) .3884(9) .055(3) H1G 1 -0.25(2) .41(2) .42(1) .082 H2G 1 -0.14(2) .37(2) .40(2) .082 O1H 1 .2037(9) .9335(8) 1.0228(6) .051(2) N1A 1 .0615(8) .6829(7) -.0131(6) .028(2) H1A 1 .0387(8) .6474(7) -.0710(6) .041 H2A 1 .1629(8) .6750(7) -.0167(6) .041 H3A 1 .0130(8) .7652(7) -.0161(6) .041 N2A 1 -.0369(8) .6592(6) .2831(6) .021(2) H6A 1 -0.1090(8) .6201(6) .2819(6) .025 N3A 1 .0369(8) .5739(6) .5596(6) .023(2) H17A 1 .1233(8) .5958(6) .5540(6) .027 N1B 1 .3937(8) .6478(7) .7216(6) .026(2) H1B 1 .4423(8) .6238(7) .7844(6) .038 H2B 1 .3294(8) .5985(7) .7167(6) .038 H3B 1 .3405(8) .7287(7) .7234(6) .038 N2B 1 .5222(7) .6866(6) .4280(5) .017(1) H6B 1 .6190(7) .6725(6) .4371(5) .021 N3B 1 .4865(8) .5950(6) .1645(6) .021(2) H17B 1 .3893(8) .6301(6) .1638(6) .025 C1A 1 .013(1) .6200(8) .0913(7) .024(2) H4A 1 .064(1) .5302(8) .0940(7) .029 H5A 1 -.097(1) .6274(8) .0946(7) .029 C2A 1 .0488(9) .6767(8) .1904(7) .021(2) C3A 1 -.013(1) .7039(8) .3868(7) .022(2) H7A 1 .097(1) .7020(8) .3879(7) .027 C4A 1 -0.107(1) .8381(8) .3966(7) .023(2) H8A 1 -.078(1) .8899(8) .3310(7) .028 H9A 1 -0.214(1) .8383(8) .3928(7) .028 C5A 1 -.096(1) .9019(9) .4993(8) .030(2) H10A 1 .010(1) .8733(9) .5208(8) .036 C6A 1 -0.130(2) 1.043(1) .472(1) .050(3) H11A 1 -0.123(2) 1.084(1) .538(1) .076 H12A 1 -0.232(2) 1.072(1) .448(1) .076 H13A 1 -.057(2) 1.063(1) .413(1) .076 C7A 1 -0.201(1) .869(1) .5972(8) .042(3) H14A 1 -0.178(1) .778(1) .6136(8) .062 H15A 1 -0.306(1) .898(1) .5785(8) .062 H16A 1 -0.188(1) .908(1) .6621(8) .062 C8A 1 -.0565(8) .6167(7) .4794(6) .013(2) C9A 1 .0032(9) .4935(8) .6548(7) .020(2) H18A 1 -0.1068(9) .4962(8) .6565(7) .024 C10A 1 .026(1) .5420(8) .7638(7) .023(2) C11A 1 .0893(9) .3550(8) .6441(7) .022(2) H19A 1 .0545(9) .3024(8) .7069(7) .027 H20A 1 .0653(9) .3271(8) .5750(7) .027 C12A 1 .258(1) .3371(8) .6426(7) .022(2) C13A 1 .328(1) .3173(8) .7419(7) .023(2) H21A 1 .269(1) .3141(8) .8104(7) .027 C14A 1 .484(1) .3024(8) .7414(7) .027(2) H22A 1 .529(1) .2906(8) .8094(7) .033 C15A 1 .573(1) .3046(8) .6421(7) .024(2) C16A 1 .503(1) .322(1) .5423(8) .034(2) H23A 1 .563(1) .324(1) .4737(8) .041 C17A 1 .351(1) .3374(9) .5433(7) .031(2) H24A 1 .307(1) .3485(9) .4750(7) .038 C1B 1 .5069(8) .6355(7) .6233(6) .015(2) H4B 1 .5658(8) .5478(7) .6217(6) .018 H5B 1 .5778(8) .6883(7) .6289(6) .018 C2B 1 .4279(9) .6753(8) .5179(7) .022(2) C3B 1 .4760(9) .7205(7) .3167(7) .019(2) H7B 1 .3652(9) .7273(7) .3178(7) .023 C4B 1 .510(1) .8438(8) .2666(7) .024(2) H8B 1 .470(1) .8634(8) .1928(7) .029 H9B 1 .621(1) .8325(8) .2558(7) .029 C5B 1 .443(1) .9563(8) .3358(8) .033(2) H10B 1 .473(1) .9322(8) .4129(8) .039 C6B 1 .273(1) .993(1) .3407(9) .047(3) H11B 1 .236(1) 1.065(1) .3853(9) .07 H12B 1 .233(1) .923(1) .3742(9) .07 H13B 1 .241(1) 1.016(1) .2657(9) .07 C7B 1 .510(1) 1.067(1) .288(1) .047(3) H14B 1 .621(1) 1.041(1) .286(1) .071 H15B 1 .474(1) 1.136(1) .335(1) .071 H16B 1 .480(1) 1.093(1) .213(1) .071 C8B 1 .5599(8) .6209(7) .2421(6) .016(2) C9B 1 .5576(9) .5109(8) .0789(7) .021(2) H18B 1 .6662(9) .5136(8) .0662(7) .025 C10B 1 .4845(9) .5568(8) -.0287(7) .021(2) C11B 1 .5518(9) .3766(8) .1187(7) .020(2) H19B 1 .6111(9) .3203(8) .0636(7) .024 H20B 1 .6007(9) .3534(8) .1890(7) .024 C12B 1 .3934(9) .3553(8) .1370(7) .021(2) C13B 1 .332(1) .3060(8) .0578(7) .025(2) H21B 1 .387(1) .2924(8) -.0121(7) .031 C14B 1 .194(1) .2761(9) .0774(8) .031(2) H22B 1 .155(1) .2422(9) .0214(8) .037 C15B 1 .110(1) .2955(8) .1789(8) .028(2) C16B 1 .168(1) .3499(8) .2585(7) .027(2) H23B 1 .111(1) .3687(8) .3267(7) .032 C17B 1 .307(1) .3756(8) .2370(7) .025(2) H24B 1 .346(1) .4088(8) .2931(7) .03 C1C 1 .313(2) 1.005(1) .637(1) .065(4) H1C 1 .418(2) 1.009(1) .640(1) .097 H2C 1 .258(2) 1.080(1) .596(1) .097 H3C 1 .312(2) .932(1) .598(1) .097 C2C 1 .240(1) .9935(9) .7520(8) .036(2) H4C 1 .244(1) 1.0674(9) .7911(8) .043 C3C 1 .079(1) .986(1) .754(1) .058(3) H5C 1 .037(1) .979(1) .831(1) .087 H6C 1 .075(1) .912(1) .717(1) .087 H7C 1 .021(1) 1.061(1) .715(1) .087 C1D1 .34(3) .643(4) 1.019(3) .890(3) .04(1) H1D1 .34(3) .644(4) 1.096(3) .923(3) .065 H2D1 .34(3) .540(4) 1.023(3) .872(3) .065 H3D1 .34(3) .712(4) 1.010(3) .823(3) .065 C2D1 .34(3) .692(5) .910(3) .972(4) .05(1) H4D1 .34(3) .616(5) .920(3) 1.038(4) .056 C1D2 .66(3) .584(2) 1.020(2) .956(2) .040(5) H1D2 .66(3) .612(2) 1.099(2) .957(2) .06 H2D2 .66(3) .544(2) .995(2) 1.031(2) .06 H3D2 .66(3) .507(2) 1.029(2) .904(2) .06 C2D2 .66(3) .721(2) .921(1) .922(2) .034(4) H4D2 .66(3) .767(2) .947(1) .848(2) .041 C3D 1 .684(2) .798(1) .921(1) .062(4) H5D 1 .714(2) .725(1) .973(1) .092 H6D 1 .753(2) .789(1) .853(1) .092 H7D 1 .581(2) .806(1) .902(1) .092