Journal
ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
Volume 77, Issue -, Pages 1234-+Publisher
INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S2056989021011518
Keywords
crystal structure; paclitaxel; taxane skeleton; dioxolane; cyclohexane; cyclohexene; cyclooctane; hydrogen bond
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Funding
- Keio Gijuku Fukuzawa Memorial Fund for the Advancement of Education and Research
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The title compound C29H36O9 features a fused tetracyclic system with complex molecular interactions. In the crystal, a three-dimensional network is constructed through hydrogen bonds and interactions, connecting molecules into helical chains along the c-axis direction. There is no valid C-H center dot center dot center dot pi interaction within the structure.
In the fused tetracyclic system of the title compound, C29H36O9, the five-membered dioxolane ring adopts a twist conformation; the two adjacent C atoms deviate alternately fromthe mean plane of the other three atoms by A -0.252 (6) and 0.340 (6) angstrom. The cyclohexane, cyclohexene and central cyclooctane rings show chair, half-chair and boat-chair forms, respectively. There are three intramolecular C-H center dot center dot center dot O interactions supporting the molecular conformation, with one S(6) and two S(7) graph-set motifs. In the crystal, intermolecular O-H center dot center dot center dot O hydrogen bonds connect the molecules into a helical chain running along the c-axis direction, generating a C(7) graph-set motif. The chains are further linked by intermolecular C-H center dot center dot center dot O interactions to construct a three-dimensional network. There is no valid C-H center dot center dot center dot pi interaction.
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