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Zeitschrift Fur Kristallographie-new Crystal Structures | 2000
Karl Peters; E.-M. Peters; A. Hetzheim; T. Irrgang
CiiHiiBrFN3C>2, triclinic, Ρ1 (No. 2), a = 5.114(1) Ä, b = 9.930(1) Ä, c = 12.966(2) Ä, α = 89.62(1)°, β = 82.48(1)°, γ = 88.57(1)°, V= 652.6 Ä, Ζ = 2, Rgl(F) = 0.037, wR(F) = 0.037, Γ =273 Κ. Source of material The title compound was synthesized by lh refluxing of equimolecular amounts of 2-amino-5-methyl-l,3,4-oxadiazole with 4-fluorophenacylbromide in ethanol; mp 546 Κ (decomp.) [1]. Table 3. Atomic coordinates and displacement parameters (in Ä). Atom Site X y ζ Uiso H(6A) 2i 0.2164(6) 0.4750(3) 0.7577(2) 0.08 H(6B) 2 i 0.3903(6) 0.5439(3) 0.8323(2) 0.08 H(9) 2i 0.8476(7) 0.5925(4) 0.5116(2) 0.08 H(10) 2i 0.7459(9) 0.7695(4) 0.3991(3) 0.08 H(12) 2 i 0.0851(8) 0.8628(4) 0.5954(3) 0.08 H(13) 2 i 0.1905(7) 0.6918(3) 0.7094(3) 0.08 H(14A) 2 i 0.8906 0.3515 0.9785 0.11(2) H(14B) 2 i 0.7798 0.4798 0.9129 0.07(1) H(15A) 2 i 0.2161(9) -0.0207(4) 0.8086(4) 0.08 H(15B) 2 i 0.3045(9) -0.0319(4) 0.9197(4) 0.08 H(15C) 2 i 0.5097(9) -0.0592(4) 0.8208(4) 0.08 Atom Site χ y ζ U n U22 i/33 U12 U13 i/23 Br(l) 2 i -0.16306(7) 0.71394(3) 0.90166(2) 0.0563(2) 0.0453(2) 0.0538(2) 0.0035(1) -0.0076(1) 0.0037(1) N(l) 2 i 0.4451(5) 0.3458(3) 0.8240(2) 0.046(1) 0.039(1) 0.045(1) 0.000(1) -0.008(1) 0.008(1) C(2) 2 i 0.6268(6) 0.3118(3) 0.8832(2) 0.047(2) 0.042(2) 0.041(1) 0.004(1) -0.000(1) 0.006(1) 0(3) 2i 0.6220(4) 0.1794(2) 0.8969(2) 0.059(1) 0.040(1) 0.050(1) 0.005(1) -0.010(1) 0.0076(9) C(4) 21 0.4229(7) 0.1359(4) 0.8444(2) 0.065(2) 0.043(2) 0.052(2) 0.001(2) -0.012(2) 0.002(1) N(5) 2 1 0.3142(5) 0.2322(3) 0.7981(2) 0.060(2) 0.042(1) 0.050(1) -0.004(1) -0.012(1) 0.005(1) C(6) 2i 0.3882(6) 0.4761(3) 0.7799(2) 0.048(2) 0.039(2) 0.045(2) 0.003(1) -0.006(1) 0.009(1) C(7) 2 i 0.5910(6) 0.5102(3) 0.6868(2) 0.043(2) 0.042(2) 0.044(1) -0.004(1) -0.007(1) 0.003(1) 0(7) 2 i 0.7949(4) 0.4446(3) 0.6708(2) 0.052(1) 0.059(1) 0.060(1) 0.010(1) 0.002(1) 0.010(1) C(8) 2 i 0.5262(6) 0.6240(3) 0.6205(2) 0.050(2) 0.039(2) 0.041(1) -0.007(1) -0.010(1) 0.003(1) C(9) 2i 0.6914(7) 0.6476(4) 0.5290(2) 0.064(2) 0.049(2) 0.046(2) -0.009(2) -0.007(1) 0.005(1) C(10) 2 i 0.6311(9) 0.7513(4) 0.4621(3) 0.095(3) 0.059(2) 0.042(2) -0.019(2) -0.010(2) 0.009(2) C(ll) 2i 0.4090(9) 0.8251(4) 0.4880(3) 0.100(3) 0.041(2) 0.059(2) -0.012(2) -0.032(2) 0.013(2) C(12) 2/ 0.2406(8) 0.8069(4) 0.5789(3) 0.075(2) 0.044(2) 0.076(2) 0.004(2) -0.019(2) 0.008(2) C(13) 2 i 0.3029(7) 0.7059(3) 0.6451(3) 0.061(2) 0.045(2) 0.056(2) -0.002(2) -0.006(2) 0.007(1) N(14) 2i 0.7863(5) 0.3858(3) 0.9255(2) 0.051(2) 0.048(2) 0.062(2) -0.005(1) -0.018(1) 0.009(1) C(15) 2i 0.3578(9) -0.0061(4) 0.8488(4) 0.110(3) 0.044(2) 0.098(3) -0.003(2) -0.031(3) 0.010(2) F(l) 2 i 0.3446(6) 0.9215(3) 0.4210(2) 0.151(2) 0.063(2) 0.085(2) -0.002(2) -0.039(2) 0.035(1) * Correspondence author (e-mail: peters@vsibml.mpi-stuttgart.mpg.de) 382 2-Amino-3-(4-fluorophenacyl)-5-methyl-l ,3,4-oxadiazolium bromide References 1. Hetzheim, Α.: Unpublished results. 2. Sheldrick, G. M.: Program Package SHELXTL-Plus. Release 4.1, Siemens Analytical X-Ray Instruments Inc., Madison (WI 53719), USA 1990.
Zeitschrift Fur Kristallographie-new Crystal Structures | 1999
Κ. Peters; E.-M. Peters; T. Irrgang; A. Hetzheim
H(3) 16/ 0.1587(2) 0.5574(2) 0.0952(2) 0.08 H(7A) 16/ 0.4135(2) 0.5833(2) 0.1498(2) 0.08 H(7B) 16/ 0.4378(2) 0.5095(2) 0.1122(2) 0.08 H(8A) 16/ 0.5449(2) 0.5555(3) 0.0899(3) 0.08 H(8B) 16/ 0.5204(2) 0.6294(3) 0.1272(3) 0.08 H(9A) 16/ 0.5261(2) 0.6747(3) 0.0197(3) 0.08 H(9B) 16/ 0.5406(2) 0.5987(3) -0.0188(3) 0.08 H(10A) 16/ 0.4337(2) 0.6071(2) -0.0669(2) 0.08 H(10B) 16/ 0.4145(2) 0.6744(2) -0.0150(2) 0.08 H ( l l ) 16/ 0.296(2) 0.499(2) 0.182(2) 0.056(9) H(13A) 16/ 0.3138(2) 0.3208(2) 0.1319(2) 0.08 H(13B) 16/ 0.2774(2) 0.3655(2) 0.1987(2) 0.08 H(13C) 16/ 0.3601(2) 0.3769(2) 0.1794(2) 0.08 H(15A) 16/ 0.0711(2) 0.6494(2) 0.0603(2) 0.08 H(15B) 16/ 0.0672(2) 0.5968(2) -0.0109(2) 0.08 H(15C) 16/ 0.0383(2) 0.6769(2) -0.0180(2) 0.08 H(16A) 16/ 0.1486(2) 0.6162(2) -0.1247(2) 0.08 H(16B) 16/ 0.2027(2) 0.6823(2) -0.1256(2) 0.08 H(16C) 16/ 0.1186(2) 0.6958(2) -0.1319(2) 0.08 H(17A) 16/ 0.1248(2) 0.7801(2) -0.0204(2) 0.08 H(17B) 16/ 0.2089(2) 0.7665(2) -0.0141(2) 0.08 H(17C) 16/ 0.1587(2) 0.7541(2) 0.0579(2) 0.08
Zeitschrift Fur Kristallographie-new Crystal Structures | 1999
Karl Peters; E.-M. Peters; T. Irrgang; A. Hetzheim
C22H18N4, triclinic, PI (No. 2), a = 8.667(1) k,b = 9.781(1) Â, c = 22.097(2) Â, α = 79.53(1)°, β = 86.62(1)°, γ = 78.09(1)°, V = 1801.9 À*, Ζ = 4, Rgt(F) = 0.057, ÄW(F) = 0.059, T= 293 K.
Zeitschrift Fur Kristallographie-new Crystal Structures | 1999
Κ. Peters; E.-M. Peters; T. Irrgang; A. Hetzheim
C21H21N5O, triclinic, P I (No. 2), a = 8 .606(2) Â , b = 9 .852(3) Â , c = 22 .056(4) À, α = 99.11(2)° , β = 98 .41(1)° , γ = 94 .20(1)° , V = 1817 .7 Λ 3 , Ζ = 4 , RgríF) = 0 . 0 7 2 , RW(F) = 0 . 0 6 7 , 7 = 2 9 3 Κ.
Zeitschrift Fur Kristallographie-new Crystal Structures | 1999
Karl Peters; E.-M. Peters; B. Schoknecht; A. Hetzheim
C16H17N3OS, monoclinic, P12i/cl (No. 14), a = 11.324(1) Ä, b= 13.552(1) Ä , c = 11.131(1) Α, β = 111.18(1)°, V= 1592.8 Ä, Z = 4, Rgl(F) = 0.065, Rw(F) = 0.068, T= 293 K. Source of material The title compound was synthesized by reaction of 1 -amino-4-(4ethoxyphenyl)imidazole-2(l/i)-thione with acetonylacetone [1]. Discussion Two intermolecular Η bridges (H2-S1 = 252 pm) arround the origin of the unit cell form an isolated pait of the asymmetric unit. Table 2. Atomic coordinates and displacement parameters (in Ä). Atom Site X y ζ t/i so H(2) Ae 0.071(3) 0.585(2) 0.090(3) 0.08(1) H(4) Ae 0.3685(3) 0.6144(2) 0.4034(3) 0.08 H(8) Ae 0.5760(4) 0.2715(3) 0.3327(4) 0.08 H(9) Ae 0.4685(4) 0.2204(3) 0.4856(4) 0.08 H(12) Ae 0.0879(3) 0.7488(2) 0.0393(3) 0.08 H(13) Ae 0.0540(3) 0.9170(2) 0.0207(3) 0.08 H(15) Ae 0.2245(3) 0.9491(2) 0.4071(3) 0.08 H(16) Ae 0.2587(3) 0.7785(2) 0.4269(3) 0.08 H(17A) Ae 0.1476(4) 1.1795(2) 0.2540(4) 0.08 H(17B) Ae 0.2642(4) 1.1083(2) 0.3052(4) 0.08 H(17C) Ae 0.1547(4) 1.1008(2) 0.3596(4) 0.08 H(18A) Ae 0.5491(4) 0.4244(4) 0.1695(4) 0.08 H(18B) Ae 0.5096(4) 0.5183(4) 0.2282(4) 0.08 H(18C) Ae 0.4074(4) 0.4589(4) 0.1185(4) 0.08 H(19A) Ae 0.2736(4) 0.3005(3) 0.5463(4) 0.08 H(19B) Ae 0.1822(4) 0.3582(3) 0.4268(4) 0.08 H(19C) Ae 0.2818(4) 0.4158(3) 0.5409(4) 0.08 Table 3. Atomic coordinates and displacement parameters (in A). Atom Site X y ζ Uu U22 C/33 Un Un i/23 S( l ) Ae 0.12472(8) 0.37466(6) 0.10231(8) 0.0717(5) 0.0555(5) 0.0733(5) 0.0021(4) -0.0052(4) —0.0092(4) C ( l ) Ae 0.1783(3) 0.4796(2) 0.1817(3) 0.052(1) 0.058(2) 0.059(2) 0.002(1) 0.006(1) —0.001(1) N(2) Ae 0.1315(2) 0.5714(2) 0.1561(2) 0.054(1) 0.057(1) 0.063(2) 0.002(1) -0.002(1) -0.005(1) C(3) Ae 0.2052(3) 0.6393(2) 0.2457(3) 0.057(2) 0.053(2) 0.063(2) -0.004(1) 0.010(1) -0.004(1) C(4) Ae 0.3009(3) 0.5885(2) 0.3302(3) 0.057(2) 0.056(2) 0.062(2) -0.002(1) 0.005(1) -0.007(1) N(5) Ae 0.2826(2) 0.4906(2) 0.2908(2) 0.054(1) 0.056(1) 0.063(1) 0.001(1) 0.004(1) -0.004(1) N(6) Ae 0.3687(2) 0.4163(2) 0.3421(2) 0.053(1) 0.059(1) 0.067(2) 0.006(1) 0.004(1) -0.000(1) C(7) Ae 0.4595(3) 0.3911(3) 0.2905(4) 0.057(2) 0.089(2) 0.083(2) 0.008(2) 0.002(2) -0.013(2) C(8) Ae 0.5094(4) 0.3067(3) 0.3482(4) 0.064(2) 0.098(3) 0.117(3) 0.025(2) -0.007(2) -0.027(3) * Correspondence author (e-mail: karpet@vsibml.mpi-stuttgart.mpg.de)
Zeitschrift Fur Kristallographie-new Crystal Structures | 1998
Karl Peters; E.-M. Peters; B. Schoknecht; A. Hetzheim
H(l) 4e 0.119(4) 0.479(4) 0.589(3) 0.15(2) H(5) 4e 0.6435(2) 0.2807(3) 0.4872(2) 0.08 H(10) 4e 0.2041(3) 0.5767(3) 0.7382(2) 0.08 H(ll) 4e 0.1977(3) 0.5856(3) 0.9159(2) 0.08 H(13) 4e 0.4252(3) 0.2737(3) 0.9670(2) 0.08 H(14) 4c 0.4280(2) 0.2637(2) 0.7891(2) 0.08 H(15A) 4c 0.5651(2) 0.3528(3) 0.7326(2) 0.08 H(15B) 4c 0.6794(2) 0.3897(3) 0.6784(2) 0.08 H(15C) 4c 0.6461(2) 0.2473(3) 0.6916(2) 0.08 H(16A) 4c 0.6021(3) 0.2459(3) 0.3052(2) 0.08 H(16B) 4c 0.5071(3) 0.3446(3) 0.2407(2) 0.08 H(I6C) 4c 0.4596(3) 0.2066(3) 0.2541(2) 0.08 H(17A) 4c 0.2270(4) 0.4897(4) 1.1733(3) 0.08 H(17B) 4c 0.1323(4) 0.4856(4) 1.0637(3) 0.08 H(17C) 4c 0.2405(4) 0.5893(4) 1.0875(3) 0.08
Zeitschrift Fur Kristallographie-new Crystal Structures | 1998
Karl Peters; E.-M. Peters; K. Grunwald; A. Hetzheim
H(6A) 4e 0.018(5) -0.432(3) 0.611(3) 0.13(2) H(6B) Ae -0.162(4) -0.434(3) 0.535(3) 0.08(1) H(7A) 4e 0.1213(4) -0.3169(3) 0.7395(3) 0.08 H(7B) 4e 0.0985(4) -0.2174(3) 0.8074(3) 0.08 H(10) 4e 0.3586(4) -0.2571(3) 0.8740(3) 0.08 H(ll) 4e 0.6102(5) -0.2655(3) 0.9894(3) 0.08 H(12) 4e 0.6607(5) -0.3827(3) 1.1318(3) 0.08 H(13) 4e 0.4569(5) -0.4871(3) 1.1622(3) 0.08 H(14) 4e 0.2028(4) -0.4780(3) 1.0486(3) 0.08 H(15A) 4e -0.2703(5) -0.1138(3) 0.8541(3) 0.08 H(15B) 4e -0.1032(5) -0.0958(3) 0.8393(3) 0.08 H(15C) 4e -0.1318(5) -0.1914(3) 0.9096(3) 0.08 H(16A) 4e -0.5213(4) -0.1537(3) 0.7199(4) 0.08 H(16B) 4e -0.5824(4) -0.2660(3) 0.6675(4) 0.08 H(16C) 4e -0.5430(4) -0.1702(3) 0.6014(4) 0.08
Zeitschrift Fur Kristallographie-new Crystal Structures | 1998
Karl Peters; E.-M. Peters; J. Ulbricht; A. Hetzheim
H(2) 4c -0.6182(5) -0.1470(3) 0.1389(1) 0.08 H(6) 4c -0.530(5) 0.069(4) 0.235(1) 0.06(1) H(8A) 4c -0.5254(5) -0.1757(4) 0.3276(1) 0.08 H(8B) 4c -0.6812(5) -0.0697(4) 0.3040(1) 0.08 H(8C) 4c -0.4767(5) -0.0088(4) 0.3212(1) 0.08 H(9A) 4c 0.0253(5) 0.2110(4) 0.1335(1) 0.08 H(9B) 4c 0.1581(5) 0.0919(4) 0.1589(1) 0.08 H(9C) 4c 0.1268(5) 0.2441(4) 0.1846(1) 0.08 H(10) 4c -0.001(5) -0.039(4) 0.237(1) 0.06(1) H(13A) 4« -0.1163(8) 0.1849(4) 0.3693(1) 0.08 H(13B) 4c 0.1068(8) 0.2117(4) 0.3589(1) 0.08 H{14A) 4c 0.0677(9) 0.1011(5) 0.4328(1) 0.08 H(14B) 4c 0.1806(9) -0.0024(5) 0.3965(1) 0.08 H(14C) 4c -0.0425(9) -0.0291(5) 0.4068(1) 0.08 H(16) 4c -0.1200(8) -0.0729(6) 0.0267(2) 0.08 H(17) 4c -0.150(1) -0.1684(8) -0.0531(2) 0.08 H(18) 4c -0.424(1) -0.2942(8) -0.0783(2) 0.08 H(19) 4c -0.673(1) -0.3226(8) -0.0240(2) 0.08 H(20) 4c -0.6538(9) -0.2341(7) 0.0562(2) 0.08
Zeitschrift Fur Kristallographie-new Crystal Structures | 2000
Karl Peters; E.-M. Peters; A. Hetzheim; P. Köckritz
Zeitschrift Fur Kristallographie-new Crystal Structures | 2000
Karl Peters; E.-M. Peters; A. Hetzheim; P. Köckritz