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Crystal structure, Hirshfeld surface analysis and electrostatic potential study of naturally occurring cassane-type diterpenoid Pulcherrimin C monohydrate at 100?K.


ABSTRACT: The title cassane-type diterpenoid known as pulcherrimin C, C34H36O8·H2O, systematic name 5,6-bis-(benzo-yloxy)-4a-hy-droxy-4,7,11b-trimethyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodeca-hydro-phenanthro[3,2-b]furan-4-carb-oxy-lic acid monohydrate, was isolated as a monohydrate from the medicinally important plant Caesalpinia pulcherrima, found in the tropical regions of south and south-east Asia. The mol-ecule is composed of three trans-fused six-membered rings having chair, chair and half-chair conformations, and a five-membered planar furan ring. In the crystal, O-H?O hydrogen bonds link mol-ecules into chains parallel to the b axis. Weak C-H?? inter-actions are also observed. Hirshfeld surface analysis indicates that the contribution of O?H inter-actions towards the total generated Hirshfeld surface is 21.5%.

SUBMITTER: Kumar R 

PROVIDER: S-EPMC6362663 | biostudies-literature | 2019 Feb

REPOSITORIES: biostudies-literature

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Crystal structure, Hirshfeld surface analysis and electrostatic potential study of naturally occurring cassane-type diterpenoid Pulcherrimin C monohydrate at 100 K.

Kumar Rajesh R   Ogbeide K Osahon KO   Mujeeb-Ur-Rehman   Owolabi Bodunde B   Falodun Abiodun A   Choudhary M Iqbal MI   Yousuf Sammer S  

Acta crystallographica. Section E, Crystallographic communications 20190104 Pt 2


The title cassane-type diterpenoid known as pulcherrimin C, C<sub>34</sub>H<sub>36</sub>O<sub>8</sub>·H<sub>2</sub>O, systematic name 5,6-bis-(benzo-yloxy)-4a-hy-droxy-4,7,11b-trimethyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodeca-hydro-phenanthro[3,2-<i>b</i>]furan-4-carb-oxy-lic acid monohydrate, was isolated as a monohydrate from the medicinally important plant <i>Caesalpinia pulcherrima</i>, found in the tropical regions of south and south-east Asia. The mol-ecule is composed of three <i>trans</i>-  ...[more]

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