Journal Title
Title of Journal: J Chem Crystallogr
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Abbravation: Journal of Chemical Crystallography
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Authors: David R Lisgarten Joanna S Fell John N Lisgarten Harkishan Singh Manoj Kumar Tilak Raj Bhardwaj Rex A Palmer
Publish Date: 2010/01/22
Volume: 40, Issue: 3, Pages: 185-190
Abstract
The Xray crystal structure of the bistetrazole steroid derivative 25R312adiazaACbishomo5αspirostano34d 12a12d bistetrazole HS989 has been determined at room temperature The crystals are orthorhombic space group P212121 with a = 168551 Å b = 250482 Å c = 64021 Å V = 270275 Å3 Z = 4 Density calculated = 1250 Mg/m3 The tetrazolemodified 7membered rings A and C have similar modified uniaxial chair conformations with pseudosymmetry m through the extra C–N tetrazole bond the 6membered rings B and F are symmetrical chairs of the 5membered rings D is in a halfchair and ring E an envelope conformation tetrazole rings T1 and T2 are both planar and oriented towards the αface The spirostan moiety is βoriented Overall the modified steroid skeleton is reasonably flat with a pseudotorsion angle C19–C10···C13–C18 of −62° Conformational sampling using high temperature SYBYL molecular dynamics was used to investigate different arrangements of the steroid skeleton Predicted low energy conformations were found to compare favourably in some respects with both Xray crystallographic and NMR observations but with important differences
Keywords:
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- Hydrogen Bonded 3D Supramolecular Architectures of Three Saccharinate Salts
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