A P212121 polymorph of (+)-clusianone
The title compound, C33H42O4[systematic name: (1S,5S,7R)-3-benzoyl-4-hydroxy-8,8-dimethyl-1,5,7-tris(3-methylbut-2-enyl) bicyclo[3.3.1]nona-3-ene-2,9-dione], has a central bicyclo[3.3.1]nonane-2,4,9- trione surrounded by tetraprenylated and benzoyl groups. The compound was recrystallized several tim...
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International Union of Crystallography
2013
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oai:psasir.upm.edu.my:30268 http://psasir.upm.edu.my/id/eprint/30268/ A P212121 polymorph of (+)-clusianone Nagalingam, Sree Vaneesa Wong, Janet Pik Ching Break, Mohammed Khaled Mohamed Tahir, Mohamed Ibrahim Khoo, Teng Jin The title compound, C33H42O4[systematic name: (1S,5S,7R)-3-benzoyl-4-hydroxy-8,8-dimethyl-1,5,7-tris(3-methylbut-2-enyl) bicyclo[3.3.1]nona-3-ene-2,9-dione], has a central bicyclo[3.3.1]nonane-2,4,9- trione surrounded by tetraprenylated and benzoyl groups. The compound was recrystallized several times in methanol using both a slow evaporation method and with a crystal-seeding technique. This subsequently produced diffraction-quality crystals which crystallize in the orthorhombic space group P212121, in contrast to a previous report of a structure determination in the Pna21 space group [McCandlish et al. (1976). Acta Cryst. B32, 1793-1801]. The title compound has a melting point of 365-366 K, and a specific rotation [α]20value of +51.94°. A strong intramolecular O-H⋯O hydrogen bond is noted. In the crystal, molecules are assembled in the ab plane by weak C-H⋯O interactions. International Union of Crystallography 2013-12 Article PeerReviewed application/pdf en http://psasir.upm.edu.my/id/eprint/30268/1/A%20P212121%20polymorph%20of.pdf Nagalingam, Sree Vaneesa and Wong, Janet Pik Ching and Break, Mohammed Khaled and Mohamed Tahir, Mohamed Ibrahim and Khoo, Teng Jin (2013) A P212121 polymorph of (+)-clusianone. Acta Crystallographica Section E: Structure Reports Online, 69 (pt.12). o1799-o1800. ISSN 1600-5368 http://journals.iucr.org/e/issues/2013/12/00/tk5270/ 10.1107/S1600536813031036 English |
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UPM IR |
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English English |
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The title compound, C33H42O4[systematic name: (1S,5S,7R)-3-benzoyl-4-hydroxy-8,8-dimethyl-1,5,7-tris(3-methylbut-2-enyl) bicyclo[3.3.1]nona-3-ene-2,9-dione], has a central bicyclo[3.3.1]nonane-2,4,9- trione surrounded by tetraprenylated and benzoyl groups. The compound was recrystallized several times in methanol using both a slow evaporation method and with a crystal-seeding technique. This subsequently produced diffraction-quality crystals which crystallize in the orthorhombic space group P212121, in contrast to a previous report of a structure determination in the Pna21 space group [McCandlish et al. (1976). Acta Cryst. B32, 1793-1801]. The title compound has a melting point of 365-366 K, and a specific rotation [α]20value of +51.94°. A strong intramolecular O-H⋯O hydrogen bond is noted. In the crystal, molecules are assembled in the ab plane by weak C-H⋯O interactions. |
| format |
Article |
| author |
Nagalingam, Sree Vaneesa Wong, Janet Pik Ching Break, Mohammed Khaled Mohamed Tahir, Mohamed Ibrahim Khoo, Teng Jin |
| spellingShingle |
Nagalingam, Sree Vaneesa Wong, Janet Pik Ching Break, Mohammed Khaled Mohamed Tahir, Mohamed Ibrahim Khoo, Teng Jin A P212121 polymorph of (+)-clusianone |
| author_facet |
Nagalingam, Sree Vaneesa Wong, Janet Pik Ching Break, Mohammed Khaled Mohamed Tahir, Mohamed Ibrahim Khoo, Teng Jin |
| author_sort |
Nagalingam, Sree Vaneesa |
| title |
A P212121 polymorph of (+)-clusianone |
| title_short |
A P212121 polymorph of (+)-clusianone |
| title_full |
A P212121 polymorph of (+)-clusianone |
| title_fullStr |
A P212121 polymorph of (+)-clusianone |
| title_full_unstemmed |
A P212121 polymorph of (+)-clusianone |
| title_sort |
p212121 polymorph of (+)-clusianone |
| publisher |
International Union of Crystallography |
| publishDate |
2013 |
| url |
http://psasir.upm.edu.my/id/eprint/30268/1/A%20P212121%20polymorph%20of.pdf |
| _version_ |
1819295306323329024 |
| score |
13.4562235 |