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Crystal and Molecular Structure of trans-[(2-chlorophenyl)-1-benzocyclobutenyl]-1,4,5,6-tetrahydro- 2-pyrimidyl-sulfide

✍ Scribed by Hans Peter Weber; Trevor J. Petcher; Hans Rudolf Loosli

Publisher
John Wiley and Sons
Year
1977
Tongue
German
Weight
251 KB
Volume
60
Category
Article
ISSN
0018-019X

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✦ Synopsis

Kristalline und molekulare Struktur von trans‐[(2‐chlorphenyl)‐1‐benzocyclobutenyl]‐(1,4,5,6‐tetrahydro‐ pyrimidyl)‐sulfid.

Zur Abklärung von Konstitution und Konfiguration der Titelverbindung wurde eine Röntgenstrukturanalyse durchgeführt. Die Kristalle gehören zur monoklinen Raumgruppe C__2/c__, a = 17.221 (6), b = 7.846 (2), c = 25.031 (8) Å, β = 104.55 (2)°, Z = 8. Die Struktur wurde mit 2188 signifikanten Daten bis R = 0.055 verfeinert. Die mittlere Standardabweichung der Lagekoordinaten der C‐ und N‐Atome beträgt 0.003 Å.

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The title compound (C 15 H 12 N 3 OSCl) crystallizes in the monoclinic space group P2 1 /n with a = 11.211( 3), b = 8.106(2), c = 17.494(4) Å, β = 104.49(2)º, V = 1539.2(7) Å 3 , Z = 4, D cal = 1.371 Mg/m 3 at T = 293 K. The structure was solved by direct methods and refined by full-matrix least-squ