Ζ. Kristallogr.

NCS 214 (1999) 347-348 347

© by Oldenbourg Wissenschaftsverlag, München

Crystal structure of 2-methyl-5-(4-methylphenyl)-7-phenyl-3-pyrid-

3 - y l - a m m o i m i d a z o - [ 1,5-Z»]pyridazine, (C6H5)(C7H7)(CH3)(C6H7N2)C6HN3

K. Peters*'1, E.-M. Peters 1 , T. Irrgang11 and A. Hetzheim 11

I
Max-Planck-Institut für Festkörperforschung, Heisenbergstraße 1, D-70506 Stuttgart, Germany

II
Ernst-Moritz-Amdt-Universität Greifswald, Institut für Chemie und Biochemie, Soldmannstraße 16, D-17487 Greifswald, Germany

Received January 13, 1999, CCDC-No. 1267/110

C30 Table 1. Data collection and handling.

Crystal: red lath, size 0.4 χ 0.25 χ 1.45 m m

Wavelength: Mo Ka radiation (0.71073 Â)
μ: 0.80 cm" 1
Diffractometer, scan mode: Bruker AXS P4, ω
26max: 55°
N(hkl)measured, N(Hkl)unique: 5289,4872
Criterion for F 0 b s , N(hkl)¡ 1: Fobs > 3 σ(Fobs), 4 4 0 6
N(param)Kñno¡· 283
Program: SHELX-plus [2]

Table 2. Atomic coordinates and displacement parameters (in  2 ).

Atom Site X y ζ U¡ so

H(5) 2a 0.1887(5) 0.6899(2) 0.2414(3) 0.08

H(10) 2a 0.336(6) 0.367(2) 0.030(4) 0.10(1)
H(11A) 2a 0.7421(6) 0.3057(2) 0.1522(3) 0.08
H(11B) 2a 0.5611(6) 0.2697(2) 0.0354(3) 0.08
H(13) 2a 0.5127(6) 0.3663(3) -0.1999(4) 0.08
H(14) 2a 0.7056(6) 0.3935(3) -0.3561(4) 0.08
H(15) 2a 1.0632(6) 0.3903(3) -0.2874(4) 0.08
Abstract H(17) 2a 1.0452(5) 0.3183(3) 0.0805(3) 0.08
C26H23N5, monoclinic, P12il (No. 4), a = 6.639(1) A, H(19) 2a 1.1437(5) 0.4826(2) 0.3891(3) 0.08
b =16.465(2) A,c= 10.058(1) Â, β = 104.75(1)°, V= 1063.2 À 3 , H(20) 2a 1.4282(5) 0.5034(2) 0.5770(3) 0.08
H(22) 2a 1.0511(5) 0.6114(3) 0.7800(3) 0.08
Ζ = 2, Rgt(F) = 0.061, RW(F) = 0.058, Τ = 293 Κ.
H(23) 2a 0.7658(5) 0.5868(3) 0.5949(3) 0.08
H(25) 2a 0.8235(6) 0.7076(3) 0.3512(3) 0.08
Source of material H(26) 2a 0.9723(7) 0.8075(3) 0.5120(4) 0.08
The title compound was synthesized by reaction of 1-amino- H(27) 2a 0.8032(9) 0.8503(3) 0.6725(4) 0.08
4-(4-methylphenyl)-2-pyrid-3-ylmethylaminoimidazole with H(28) 2a 0.480(1) 0.7993(3) 0.6721(4) 0.08
H(29) 2a 0.3194(7) 0.7011(3) 0.5059(4) 0.08
benzoylacetone.
H(30A) 2a -0.1118(5) 0.6415(3) 0.0829(3) 0.08
H(30B) 2a -0.1415(5) 0.5470(3) 0.0741(3) 0.08
H(30C) 2a -0.0655(5) 0.5933(3) -0.0404(3) 0.08
H(31A) 2a 1.5774(6) 0.5569(3) 0.7961(4) 0.08
H(31B) 2a 1.4345(6) 0.5502(3) 0.8980(4) 0.08
H(31C) 2a 1.4687(6) 0.6347(3) 0.8351(4) 0.08

Table 3. Atomic coordinates and displacement parameters (in  2 ).

Atom Site X y ζ Un U22 C/33 Un ί/13 t/23

N(l) 2a 0.7561(4) 0.4448 a 0.2763(2) 0.055(1) 0.049(1) 0.053(1) -0.002(1) 0.011(1) -0.003(1)
C(2) 2a 0.7489(4) 0.5155(2) 0.3517(3) 0.054(2) 0.046(1) 0.043(1) -0.005(1) 0.011(1) -0.001(1)
C(3) 2a 0.5657(4) 0.5562(2) 0.2983(3) 0.048(1) 0.050(1) 0.040(1) -0.005(1) 0.009(1) -0.000(1)
C(4) 2a 0.4600(5) 0.6304(2) 0.3142(3) 0.058(2) 0.049(1) 0.042(1) 0.002(1) 0.013(1) 0.006(1)

* Correspondence author
e-mail: karpet@vsibml.mpi-stuttgart.mpg.de)

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348 (C6H5)(C7H7)(CH3)(C6H7N2)C6HN3

Table 3. Continued.

Atom Site X y ζ Un ί/22 ί/33 U12 U13 ί/23

C(5) 2a 0.2625(5) 0.6407(2) 0.2332(3) 0.062(2) 0.051(2) 0.056(2) 0.002(1) 0.012(1) 0.002(1
C(6) 2a 0.1626(5) 0.5800(3) 0.1361(3) 0.054(2) 0.068(2) 0.043(1) 0.001(1) 0.012(1) 0.006(1
N(7) 2a 0.2556(4) 0.5153(2) 0.1111(2) 0.053(1) 0.060(1) 0.043(1) -0.002(1) 0.008(1) -0.001(1
N(8) 2a 0.4556(4) 0.5066(2) 0.1886(2) 0.053(1) 0.050(1) 0.042(1) -0.002(1) 0.009(1) -0.002(1
C(9) 2a 0.5791(4) 0.4419(2) 0.1818(3) 0.053(2) 0.050(2) 0.049(1) -0.003(1) 0.015(1) -0.004(1
N(10) 2a 0.5051(4) 0.3806(2) 0.0897(3) 0.064(2) 0.061(2) 0.063(2) -0.002(1) 0.012(1) -0.020(1
C(ll) 2a 0.6434(6) 0.3173(2) 0.0665(3) 0.078(2) 0.051(2) 0.066(2) -0.003(2) 0.019(2) -0.009(1
C(12) 2a 0.7631(5) 0.3383(2) -0.0396(3) 0.064(2) 0.041(1) 0.054(1) -0.006(1) 0.008(1) -0.011(1
C(13) 2a 0.6618(6) 0.3619(3) -0.1730(4) 0.064(2) 0.064(2) 0.065(2) 0.001(2) 0.006(2) -0.005(2
C(14) 2a 0.7744(6) 0.3790(3) -0.2632(4) 0.085(2) 0.067(2) 0.058(2) 0.006(2) 0.010(2) -0.001(2
C(15) 2a 0.9853(6) 0.3749(3) -0.2230(4) 0.088(2) 0.063(2) 0.066(2) -0.009(2) 0.025(2) -0.012(2
N(16) 2a 1.0897(5) 0.3506(3) -0.0962(3) 0.064(2) 0.096(2) 0.072(2) -0.008(2) 0.014(2) -0.020(2
C(17) 2a 0.9735(5) 0.3344(3) -0.0110(3) 0.063(2) 0.077(2) 0.052(2) -0.003(2) 0.005(1) -0.012(2
C(18) 2a 0.9270(4) 0.5327(2) 0.4706(3) 0.053(2) 0.047(1) 0.044(1) -0.002(1) 0.009(1) 0.007(1
C(19) 2a 1.1223(5) 0.5091(2) 0.4693(3) 0.055(2) 0.051(1) 0.051(1) 0.001(1) 0.012(1) 0.006(1
C(20) 2a 1.2927(5) 0.5221(2) 0.5806(3) 0.053(2) 0.058(2) 0.063(2) -0.000(1) 0.009(1) 0.006(1
C(21) 2a 1.2662(5) 0.5619(2) 0.6972(3) 0.061(2) 0.056(2) 0.051(1) -0.007(1) -0.001(1) 0.011(1
C(22) 2a 1.0722(5) 0.5848(3) 0.6997(3) 0.069(2) 0.067(2) 0.044(1) -0.002(2) 0.008(1) 0.001(1
C(23) 2a 0.9022(5) 0.5705(3) 0.5893(3) 0.061(2) 0.070(2) 0.047(1) 0.002(2) 0.012(1) 0.005(1
C(24) 2a 0.5608(5) 0.6942(2) 0.4145(3) 0.077(2) 0.042(1) 0.046(1) 0.001(1) 0.012(1) 0.002(1
C(25) 2a 0.7504(6) 0.7261(3) 0.4166(3) 0.081(2) 0.058(2) 0.056(2) -0.010(2) 0.009(2) 0.005(1
C(26) 2a 0.8389(7) 0.7851(3) 0.5121(4) 0.112(3) 0.062(2) 0.069(2) -0.027(2) -0.003(2) 0.004(2
C(27) 2a 0.7396(9) 0.8103(3) 0.6055(4) 0.185(6) 0.053(2) 0.057(2) -0.034(3) 0.007(3) -0.003(2
C(28) 2a 0.550(1) 0.7806(3) 0.6053(4) 0.194(6) 0.061(2) 0.055(2) 0.003(3) 0.032(3) -0.009(2
C(29) 2a 0.4553(7) 0.7217(3) 0.5077(4) 0.116(3) 0.049(2) 0.062(2) 0.006(2) 0.028(2) 0.001(1
C(30) 2a -0.0589(5) 0.5915(3) 0.0560(3) 0.061(2) 0.085(2) 0.060(2) 0.004(2) 0.004(2) 0.007(2
C(31) 2a 1.4541(6) 0.5774(3) 0.8178(4) 0.079(2) 0.087(3) 0.061(2) -0.012(2) -0.006(2) 0.008(2

a: arbitrarily fixed for definition of the origin.

References
1. Hetzheim, Α.; Irrgang, T.: Synthesis and Reactivity of l-Amino-2-pyrid-
3-ylmethylaminoimidazoles. J. Heterocycl. Chem, in preparation.
2. Sheldrick, G. M.: Program Package SHELXTL-plus. Release 4.1.
Siemens Analytical X-Ray Instruments Inc., Madison (WI 53719), USA
1990.

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