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X-Ray Diffraction Study of the Diels-Alder Adduct of 4-Phenyl-1, 2, 4-Triazoline-3, 5-Dione with Previtamin D3

✍ Scribed by M. van Meerssche; B. Tinant; G. Germain; J. P. Declercq; L. J. Vanmaele; P. J. De Clercq; M. E. Vandewalle

Publisher: Wiley (John Wiley & Sons)
Year: 2010
Weight: 271 KB
Volume: 91
Category: Article
ISSN: 0037-9646
DOI: 10.1002/bscb.19820910305

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✦ Synopsis

C35H49!303, orthorhombic, P212121, a = 7.142(1), b = 11.873(4), c = 37.852(9)A; V = 3209.7(15)i3, D5 = 1.16 Mg m-3 for Z = 4 . been solved by direct methods (MULTAN 8 0 ) and refined to a final R value of 0.068 for 1920 observed reflections. The absolute stereochemistry of the title compound is shown in k; the configuration at the asymmetric carbons is C(20)R, C(17)R, C(13)R, C(14)g, C(9)R, C(6)s and C(3)S. The cyclohexene ring A is in a flattened half-chair conformation. The tetrahydropyridazine ring B adopts a sofa like conformation with N ( 3 3 ) located under the mean plane of the ring. The six-membered ring C is close to a L12 twist (boat) form. The cyclopentane ring D adopts a conformation intermediate between a half-chair (C2 symmetry) and an envelope (Cs symmetry). Finally the urazole ring E is almost flat.

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