The tri-<i>ortho</i>-thymotide–3-buten-2-ol(2/1) Clathrate at 153 K: Lattice Energy and Chiral Discrimination

Article Article scientifique Article The tri-<i>ortho</i>-thymotide–3-buten-2-ol(2/1) Clathrate at 153 K: Lattice Energy and Chiral Discrimination eng 1989 author Siripitayananon Jintana 39607 author Gerdil Raymond 24896 768-771 10.1107/S0108270188013599 0108-2701 http://scripts.iucr.org/cgi-bin/paper?S0108270188013599 1,7,13-Trimethyl-4,10,16-tris(1-methylethyl)-6H,12H,18H-tribenzo[b,f, j][1,5,9 ]trioxacyclododecin-6,12,18-trione-3-buten-2-ol (2/1), C₃₃H₃₆0₆.½C₄H₈O, Mr = 564.70, trigonal, P3₁21, a = 13.444(3), c = 30.217(9)Å, V = 4730(1)Å³, Z = 6, Dx = 1.190 g cm⁻³, λ(Mo Kα) = 0.71069 Å, μ = 0.875 cm⁻¹, F(000) = 1812, T = 153 K, R = 0.068 for 1657 observed reflections at the |Fo| > 3σ(Fo) level. The host structure was refined starting from previously determined coordinates in an isomorphous tri-o-thymotide (TOT) clathrate. A strained conformation of the guest, derived from a calculated two-dimensional energy map, was favourably used as rigid component in the X-ray model. Evidence for low chiral discrimination of the guest was quantitatively demonstrated. Correlation of configuration between TOT in a single crystal and the major included enantiomer was shown to obey previously established structural rules. Lattice- energy calculations corroborate the experimental observations. Dewey 540 36 Département de chimie organique 141 false Acta Crystallographica. C, Crystal Structure Communications 45 5 517fa5c5-f135-428a-ba0b-ffd375442652 Article (Published version) Restricted S0108270188013599.pdf 773299 application/pdf restrictedAccess Faculté des sciences / Section de chimie et biochimie / Département de chimie organique

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The tri-ortho-thymotide–3-buten-2-ol(2/1) Clathrate at 153 K: Lattice Energy and Chiral Discrimination	Acta Crystallographica. C, Crystal Structure Communications			1989	173	0

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Siripitayananon, Jintana