data_2008345 _journal_name_full 'Acta Crystallographica' _journal_year 1999 _journal_volume C55 _journal_page_first 670 _journal_page_last 672 _publ_section_title ; L-Leucyl-L-leucine 2-methyl-1-propanol solvate ; loop_ _publ_author_name 'G\"orbitz, Carl Henrik' _chemical_formula_sum 'C16 H34 N2 O4' _chemical_formula_iupac 'C12 H24 N2 O3, C4 H10 O1' _chemical_formula_weight 318.45 _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 10.31790(10) _cell_length_b 13.63970(10) _cell_length_c 27.1830(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3825.55(8) _cell_formula_units_Z 8 _cell_measurement_temperature 150(2) _exptl_crystal_density_diffrn 1.106 _diffrn_ambient_temperature 150(2) _refine_ls_R_factor_obs 0.059 _refine_ls_wR_factor_obs 0.135 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol O1A 0.4261(2) 0.03996(10) 0.68783(6) 0.0280(4) Uani d . 1 . O O2A 0.4774(2) 0.38053(11) 0.72231(6) 0.0289(4) Uani d . 1 . O O3A 0.65666(14) 0.32490(10) 0.68657(5) 0.0221(3) Uani d . 1 . O N1A 0.2539(2) -0.04089(12) 0.74532(7) 0.0200(4) Uani d . 1 . N H1A 0.174(3) -0.0665(19) 0.7370(9) 0.030 Uiso d . 1 . H H2A 0.282(3) -0.0767(19) 0.7731(10) 0.030 Uiso d . 1 . H H3A 0.312(3) -0.0582(19) 0.7206(10) 0.030 Uiso d . 1 . H N2A 0.3670(2) 0.19821(11) 0.70300(7) 0.0199(4) Uani d . 1 . N H4A 0.307(3) 0.2340(18) 0.7184(9) 0.024 Uiso d . 1 . H C1A 0.2674(2) 0.06821(13) 0.75118(8) 0.0170(4) Uani d . 1 . C H11A 0.190(2) 0.0972(9) 0.74725(14) 0.020 Uiso calc R 1 . H C2A 0.3240(2) 0.09560(14) 0.80123(8) 0.0196(4) Uani d . 1 . C H21A 0.3368(3) 0.1657(13) 0.80190(8) 0.024 Uiso calc R 1 . H H22A 0.4083(16) 0.0654(6) 0.80407(9) 0.024 Uiso calc R 1 . H C3A 0.2442(2) 0.0670(2) 0.84643(8) 0.0233(4) Uani d . 1 . C H31A 0.2351(3) -0.0074(19) 0.84678(8) 0.028 Uiso calc R 1 . H C4A 0.3159(3) 0.0977(2) 0.89288(9) 0.0368(6) Uani d . 1 . C H41A 0.4038(18) 0.0660(13) 0.8935(4) 0.055 Uiso calc R 1 . H H42A 0.2650(13) 0.0765(13) 0.9226(6) 0.055 Uiso calc R 1 . H H43A 0.3261(17) 0.1710(14) 0.8932(4) 0.055 Uiso calc R 1 . H C5A 0.1093(3) 0.1112(2) 0.84569(10) 0.0386(6) Uani d . 1 . C H51A 0.0632(11) 0.0890(12) 0.8161(7) 0.058 Uiso calc R 1 . H H52A 0.1159(3) 0.1830(14) 0.8454(7) 0.058 Uiso calc R 1 . H H53A 0.0615(11) 0.0900(12) 0.8751(7) 0.058 Uiso calc R 1 . H C6A 0.3599(2) 0.10104(14) 0.70997(7) 0.0180(4) Uani d . 1 . C C7A 0.4572(2) 0.24314(14) 0.66836(8) 0.0188(4) Uani d . 1 . C H71A 0.5149(15) 0.1936(13) 0.6558(3) 0.023 Uiso calc R 1 . H C8A 0.3810(2) 0.2881(2) 0.62556(8) 0.0236(4) Uani d . 1 . C H81A 0.3316(10) 0.2348(10) 0.6090(3) 0.028 Uiso calc R 1 . H H82A 0.3167(13) 0.3351(9) 0.6393(3) 0.028 Uiso calc R 1 . H C9A 0.4614(3) 0.3416(2) 0.58667(9) 0.0301(5) Uani d . 1 . C H91A 0.5110(14) 0.3944(15) 0.6034(5) 0.036 Uiso calc R 1 . H C10A 0.3723(3) 0.3893(2) 0.54917(10) 0.0442(7) Uani d . 1 . C H01A 0.3105(18) 0.4342(14) 0.5664(3) 0.066 Uiso calc R 1 . H H02A 0.3224(18) 0.3373(10) 0.5313(6) 0.066 Uiso calc R 1 . H H03A 0.4251(10) 0.4277(14) 0.5250(6) 0.066 Uiso calc R 1 . H C11A 0.5575(3) 0.2744(2) 0.56150(10) 0.0408(7) Uani d . 1 . C H04A 0.6222(17) 0.2493(13) 0.5865(5) 0.061 Uiso calc R 1 . H H05A 0.6048(17) 0.3119(8) 0.5349(7) 0.061 Uiso calc R 1 . H H06A 0.5097(9) 0.2171(13) 0.5463(7) 0.061 Uiso calc R 1 . H C12A 0.5372(2) 0.32258(14) 0.69497(7) 0.0168(4) Uani d . 1 . C O1B 0.96029(15) 0.05478(10) 0.73324(6) 0.0251(3) Uani d . 1 . O O2B 0.96062(15) 0.33277(10) 0.77536(5) 0.0211(3) Uani d . 1 . O O3B 1.16337(14) 0.31084(10) 0.74892(6) 0.0228(3) Uani d . 1 . O N1B 0.7055(2) -0.02429(12) 0.72096(7) 0.0185(4) Uani d . 1 . N H1B 0.628(3) -0.0464(19) 0.7300(9) 0.028 Uiso d . 1 . H H2B 0.771(3) -0.0680(19) 0.7289(9) 0.028 Uiso d . 1 . H H3B 0.705(2) -0.0182(18) 0.6837(10) 0.028 Uiso d . 1 . H N2B 0.8708(2) 0.19874(11) 0.70826(6) 0.0165(3) Uani d . 1 . N H4B 0.791(2) 0.2319(17) 0.7041(9) 0.020 Uiso d . 1 . H C1B 0.7319(2) 0.07320(13) 0.74382(8) 0.0169(4) Uani d . 1 . C H11B 0.6662(17) 0.1203(12) 0.7335(3) 0.020 Uiso calc R 1 . H C2B 0.7297(2) 0.06240(14) 0.79998(8) 0.0208(4) Uani d . 1 . C H21B 0.6459(16) 0.0353(5) 0.8096(2) 0.025 Uiso calc R 1 . H H22B 0.7962(12) 0.0151(9) 0.8095(2) 0.025 Uiso calc R 1 . H C3B 0.7522(2) 0.15753(15) 0.82884(8) 0.0226(4) Uani d . 1 . C H31B 0.838(2) 0.1835(7) 0.8199(3) 0.027 Uiso calc R 1 . H C4B 0.7531(3) 0.1338(2) 0.88378(9) 0.0357(6) Uani d . 1 . C H41B 0.8165(18) 0.0823(13) 0.8903(2) 0.054 Uiso calc R 1 . H H42B 0.6673(16) 0.1115(14) 0.8938(3) 0.054 Uiso calc R 1 . H H43B 0.7762(19) 0.1925(11) 0.9023(4) 0.054 Uiso calc R 1 . H C5B 0.6513(3) 0.2354(2) 0.81754(9) 0.0288(5) Uani d . 1 . C H51B 0.6698(10) 0.2931(11) 0.8360(6) 0.043 Uiso calc R 1 . H H52B 0.5675(15) 0.2116(6) 0.8262(6) 0.043 Uiso calc R 1 . H H53B 0.6533(12) 0.2505(9) 0.7833(6) 0.043 Uiso calc R 1 . H C6B 0.8653(2) 0.10760(14) 0.72708(7) 0.0175(4) Uani d . 1 . C C7B 0.9936(2) 0.24789(14) 0.69931(8) 0.0171(4) Uani d . 1 . C H71B 1.0601(17) 0.1969(13) 0.6895(3) 0.020 Uiso calc R 1 . H C8B 0.9805(2) 0.32239(15) 0.65726(7) 0.0205(4) Uani d . 1 . C H81B 0.9257(11) 0.3732(10) 0.6677(2) 0.025 Uiso calc R 1 . H H82B 1.0623(16) 0.3499(6) 0.65124(14) 0.025 Uiso calc R 1 . H C9B 0.9278(2) 0.2817(2) 0.60882(8) 0.0273(5) Uani d . 1 . C H91B 0.844(3) 0.2584(8) 0.6147(2) 0.033 Uiso calc R 1 . H C10B 0.9181(4) 0.3630(2) 0.57051(10) 0.0495(8) Uani d . 1 . C H01B 0.864(2) 0.4171(13) 0.5836(4) 0.074 Uiso calc R 1 . H H02B 0.878(2) 0.3365(7) 0.5400(7) 0.074 Uiso calc R 1 . H H03B 1.0062(18) 0.3882(12) 0.5630(6) 0.074 Uiso calc R 1 . H C11B 1.0075(3) 0.1975(2) 0.58970(10) 0.0474(8) Uani d . 1 . C H04B 0.9717(15) 0.1748(12) 0.5594(8) 0.071 Uiso calc R 1 . H H05B 1.0069(19) 0.1454(13) 0.6132(6) 0.071 Uiso calc R 1 . H H06B 1.0945(19) 0.2188(6) 0.5844(8) 0.071 Uiso calc R 1 . H C12B 1.0425(2) 0.30113(13) 0.74561(7) 0.0166(4) Uani d . 1 . C O1C 0.7629(2) 0.0007(2) 0.62429(7) 0.0475(5) Uani d . 1 . O H1C 0.839(4) -0.032(3) 0.6247(14) 0.071 Uiso d . 1 . H C1C 0.7004(3) 0.0092(2) 0.57815(10) 0.0458(7) Uani d . 1 . C H11C 0.7660(15) 0.0343(6) 0.5530(6) 0.055 Uiso calc R 1 . H H12C 0.6288(16) 0.0604(12) 0.58100(11) 0.055 Uiso calc R 1 . H C2C 0.6418(3) -0.0852(2) 0.55891(11) 0.0443(7) Uani d . 1 . C H21C 0.722(2) -0.1395(16) 0.5534(2) 0.053 Uiso calc R 1 . H C3C 0.5471(4) -0.1284(2) 0.59506(13) 0.0573(9) Uani d . 1 . C H31C 0.506(2) -0.1923(16) 0.5801(5) 0.086 Uiso calc R 1 . H H32C 0.474(2) -0.0772(13) 0.6025(7) 0.086 Uiso calc R 1 . H H33C 0.5958(12) -0.1459(18) 0.6279(7) 0.086 Uiso calc R 1 . H C4C 0.5792(4) -0.0660(3) 0.50927(12) 0.0618(10) Uani d . 1 . C H41C 0.540(2) -0.1285(15) 0.4964(5) 0.093 Uiso calc R 1 . H H42C 0.6467(16) -0.0419(19) 0.4855(6) 0.093 Uiso calc R 1 . H H43C 0.510(2) -0.0149(19) 0.5130(2) 0.093 Uiso calc R 1 . H O1D 0.9733(2) -0.1156(2) 0.63182(7) 0.0461(5) Uani d . 1 . O H1D 0.989(4) -0.134(3) 0.6624(14) 0.069 Uiso d . 1 . H C1D 1.0925(3) -0.0799(2) 0.61276(11) 0.0446(7) Uani d . 1 . C H11D 1.1644(16) -0.1319(11) 0.6177(2) 0.054 Uiso calc R 1 . H H12D 1.1194(7) -0.0169(14) 0.6315(4) 0.054 Uiso calc R 1 . H C2D 1.0780(3) -0.0575(2) 0.55868(10) 0.0463(8) Uani d . 1 . C H21D 1.008(3) -0.0112(17) 0.5552(2) 0.056 Uiso calc R 1 . H C3D 1.0424(5) -0.1491(3) 0.52887(13) 0.0696(11) Uani d . 1 . C H31D 1.023(3) -0.1287(6) 0.4917(9) 0.104 Uiso calc R 1 . H H32D 0.958(3) -0.1825(15) 0.5444(8) 0.104 Uiso calc R 1 . H H33D 1.121(2) -0.1999(15) 0.5298(9) 0.104 Uiso calc R 1 . H C4D 1.2003(4) -0.0087(3) 0.53896(14) 0.0686(11) Uani d . 1 . C H41D 1.1857(11) 0.0114(19) 0.4992(9) 0.103 Uiso calc R 1 . H H42D 1.2842(19) -0.0609(13) 0.5422(10) 0.103 Uiso calc R 1 . H H43D 1.2213(16) 0.0593(18) 0.5609(8) 0.103 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 O1A 0.0333(9) 0.0116(7) 0.0390(9) 0.0035(6) 0.0148(7) 0.0015(6) O2A 0.0246(8) 0.0208(7) 0.0414(9) 0.0014(6) 0.0064(7) -0.0116(7) O3A 0.0183(8) 0.0164(7) 0.0316(8) 0.0009(6) 0.0030(6) -0.0004(6) N1A 0.0238(10) 0.0110(7) 0.0251(9) -0.0054(7) 0.0006(8) 0.0009(7) N2A 0.0226(9) 0.0088(7) 0.0282(9) 0.0009(7) 0.0083(7) 0.0016(7) C1A 0.0142(10) 0.0083(8) 0.0286(11) 0.0001(7) 0.0014(8) 0.0013(8) C2A 0.0169(10) 0.0139(9) 0.0281(11) -0.0013(7) -0.0013(8) -0.0006(8) C3A 0.0270(12) 0.0176(9) 0.0255(11) -0.0027(9) 0.0005(9) 0.0018(8) C4A 0.049(2) 0.0343(13) 0.0274(12) -0.0055(12) -0.0051(12) -0.0002(11) C5A 0.0335(14) 0.052(2) 0.0305(13) 0.0101(12) 0.0075(11) 0.0041(12) C6A 0.0177(10) 0.0114(8) 0.0249(10) 0.0000(8) 0.0014(8) 0.0012(7) C7A 0.0196(11) 0.0120(9) 0.0247(10) 0.0007(8) 0.0045(8) 0.0017(8) C8A 0.0229(11) 0.0215(10) 0.0264(11) -0.0010(9) -0.0036(9) 0.0012(9) C9A 0.0400(14) 0.0245(11) 0.0257(11) -0.0079(10) -0.0028(10) 0.0051(9) C10A 0.064(2) 0.0393(14) 0.0295(13) 0.0084(14) -0.0040(13) 0.0108(11) C11A 0.038(2) 0.055(2) 0.0297(13) 0.0047(13) 0.0064(11) 0.0091(12) C12A 0.0170(10) 0.0126(8) 0.0208(9) 0.0026(7) -0.0003(8) 0.0042(7) O1B 0.0201(8) 0.0154(7) 0.0399(9) 0.0016(6) -0.0002(6) 0.0061(6) O2B 0.0207(8) 0.0181(7) 0.0246(7) -0.0009(6) 0.0028(6) -0.0018(6) O3B 0.0186(8) 0.0157(7) 0.0341(8) -0.0004(6) 0.0010(6) -0.0040(6) N1B 0.0166(9) 0.0108(8) 0.0280(10) -0.0027(6) 0.0016(7) -0.0010(7) N2B 0.0155(9) 0.0088(7) 0.0252(9) -0.0012(7) 0.0009(7) 0.0009(6) C1B 0.0165(10) 0.0086(8) 0.0256(10) 0.0011(7) 0.0003(8) -0.0011(7) C2B 0.0194(11) 0.0151(9) 0.0279(11) -0.0024(8) 0.0016(8) 0.0018(8) C3B 0.0224(11) 0.0199(10) 0.0255(10) -0.0059(9) 0.0015(9) -0.0018(8) C4B 0.047(2) 0.0339(12) 0.0261(12) -0.0034(12) -0.0009(11) -0.0015(10) C5B 0.0330(14) 0.0184(10) 0.0350(12) 0.0002(9) 0.0000(10) -0.0069(9) C6B 0.0202(10) 0.0111(8) 0.0213(9) -0.0018(8) -0.0025(8) -0.0007(7) C7B 0.0153(10) 0.0108(8) 0.0250(10) 0.0005(7) 0.0034(8) -0.0006(7) C8B 0.0226(11) 0.0133(9) 0.0256(11) 0.0007(8) 0.0057(8) 0.0018(8) C9B 0.0250(12) 0.0295(12) 0.0274(11) -0.0030(9) 0.0004(9) 0.0046(9) C10B 0.083(2) 0.039(2) 0.0268(13) 0.0162(15) -0.0011(14) 0.0066(12) C11B 0.071(2) 0.0347(14) 0.0364(14) 0.0132(14) -0.0100(14) -0.0128(12) C12B 0.0191(10) 0.0077(8) 0.0231(9) -0.0001(7) 0.0013(8) 0.0022(7) O1C 0.0488(13) 0.0611(13) 0.0325(9) 0.0023(11) 0.0013(9) 0.0055(9) C1C 0.055(2) 0.046(2) 0.0366(15) -0.0075(14) -0.0028(13) 0.0102(13) C2C 0.048(2) 0.044(2) 0.0402(15) 0.0068(14) 0.0048(13) 0.0031(12) C3C 0.078(2) 0.037(2) 0.056(2) -0.007(2) 0.010(2) 0.0061(14) C4C 0.066(2) 0.077(2) 0.043(2) -0.009(2) -0.002(2) 0.002(2) O1D 0.0509(13) 0.0563(13) 0.0312(10) -0.0017(10) -0.0042(9) 0.0122(9) C1D 0.046(2) 0.044(2) 0.044(2) 0.0135(13) 0.0022(13) 0.0061(13) C2D 0.060(2) 0.041(2) 0.0378(15) 0.0196(14) 0.0093(13) 0.0067(13) C3D 0.109(3) 0.054(2) 0.046(2) 0.012(2) 0.008(2) -0.007(2) C4D 0.072(3) 0.074(2) 0.059(2) 0.014(2) 0.022(2) 0.014(2) 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 O1A C6A . 1.234(2) yes O2A C12A . 1.248(2) yes O3A C12A . 1.254(3) yes N1A C1A . 1.503(2) ? N1A H1A . 0.93(3) ? N1A H2A . 0.95(3) ? N1A H3A . 0.93(3) ? N2A C6A . 1.341(2) yes N2A C7A . 1.459(3) ? N2A H4A . 0.89(3) ? C1A C2A . 1.527(3) ? C1A C6A . 1.538(3) ? C1A H11A . 0.90(3) ? C2A C3A . 1.530(3) ? C2A H21A . 0.96(2) ? C2A H22A . 0.96(2) ? C3A C5A . 1.517(3) ? C3A C4A . 1.522(3) ? C3A H31A . 1.02(3) ? C4A H41A . 1.01(2) ? C4A H42A . 1.01(2) ? C4A H43A . 1.01(2) ? C5A H51A . 0.98(2) ? C5A H52A . 0.98(2) ? C5A H53A . 0.98(2) ? C7A C8A . 1.532(3) ? C7A C12A . 1.543(3) ? C7A H71A . 0.96(2) ? C8A C9A . 1.530(3) ? C8A H81A . 1.00(2) ? C8A H82A . 1.00(2) ? C9A C11A . 1.513(4) ? C9A C10A . 1.519(4) ? C9A H91A . 0.99(3) ? C10A H01A . 1.00(2) ? C10A H02A . 1.00(2) ? C10A H03A . 1.00(2) ? C11A H04A . 1.01(2) ? C11A H05A . 1.01(2) ? C11A H06A . 1.01(2) ? O1B C6B . 1.228(3) yes O2B C12B . 1.246(2) yes O3B C12B . 1.258(3) yes N1B C1B . 1.493(2) ? N1B H1B . 0.89(3) ? N1B H2B . 0.93(3) ? N1B H3B . 1.02(3) ? N2B C6B . 1.345(2) yes N2B C7B . 1.454(3) ? N2B H4B . 0.94(3) ? C1B C6B . 1.523(3) ? C1B C2B . 1.534(3) ? C1B H11B . 0.98(2) ? C2B C3B . 1.534(3) ? C2B H21B . 0.98(2) ? C2B H22B . 0.98(2) ? C3B C5B . 1.519(3) ? C3B C4B . 1.528(3) ? C3B H31B . 0.98(3) ? C4B H41B . 0.98(2) ? C4B H42B . 0.98(2) ? C4B H43B . 0.98(2) ? C5B H51B . 0.95(2) ? C5B H52B . 0.95(2) ? C5B H53B . 0.95(2) ? C7B C8B . 1.535(3) ? C7B C12B . 1.538(3) ? C7B H71B . 1.01(2) ? C8B C9B . 1.529(3) ? C8B H81B . 0.94(2) ? C8B H82B . 0.94(2) ? C9B C11B . 1.506(4) ? C9B C10B . 1.524(3) ? C9B H91B . 0.93(3) ? C10B H01B . 0.99(2) ? C10B H02B . 0.99(2) ? C10B H03B . 0.99(2) ? C11B H04B . 0.95(2) ? C11B H05B . 0.95(2) ? C11B H06B . 0.95(2) ? O1C C1C . 1.415(3) yes O1C H1C . 0.90(4) ? C1C C2C . 1.516(4) ? C1C H11C . 1.02(2) ? C1C H12C . 1.02(2) ? C2C C3C . 1.505(4) ? C2C C4C . 1.519(5) ? C2C H21C . 1.12(3) ? C3C H31C . 1.05(2) ? C3C H32C . 1.05(2) ? C3C H33C . 1.05(2) ? C4C H41C . 1.01(2) ? C4C H42C . 1.01(2) ? C4C H43C . 1.01(2) ? O1D C1D . 1.421(4) yes O1D H1D . 0.88(4) ? C1D C2D . 1.509(4) ? C1D H11D . 1.04(2) ? C1D H12D . 1.04(2) ? C2D C4D . 1.524(5) ? C2D C3D . 1.534(5) ? C2D H21D . 0.97(3) ? C3D H31D . 1.07(2) ? C3D H32D . 1.07(2) ? C3D H33D . 1.07(2) ? C4D H41D . 1.12(2) ? C4D H42D . 1.12(2) ? C4D H43D . 1.12(2) ?