Crystal structure and Hirshfeld surface analysis of the naturally occurring cassane-type diterpenoid, 6β-cinnamoyl-7β-hydroxyvouacapen-5α-ol
The title compound, C29H36O5, a cassane-type diterpenoid {systematic name: (4aR,5R,6R,6aS,7R,11aS,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-5-yl 3-phenylprop-2-enoate}, was isolated from a medicinally important plant, Caesalpinia pulc...
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| Format: | Article |
| Language: | English |
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International Union of Crystallography
2018-03-01
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| Series: | Acta Crystallographica Section E: Crystallographic Communications |
| Subjects: | |
| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S2056989018002499 |
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| author | K. Osahon Ogbeide Rajesh Kumar Mujeeb-Ur-Rehman Bodunde Owolabi Abiodun Falodun M. Iqbal Choudhary Sammer Yousuf |
| author_facet | K. Osahon Ogbeide Rajesh Kumar Mujeeb-Ur-Rehman Bodunde Owolabi Abiodun Falodun M. Iqbal Choudhary Sammer Yousuf |
| author_sort | K. Osahon Ogbeide |
| collection | DOAJ |
| description | The title compound, C29H36O5, a cassane-type diterpenoid {systematic name: (4aR,5R,6R,6aS,7R,11aS,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-5-yl 3-phenylprop-2-enoate}, was isolated from a medicinally important plant, Caesalpinia pulcherrima (Fabaceae). In the molecule, three cyclohexane rings are trans-fused and adopt chair, chair and half-chair conformations. In the crystal, molecules are linked via O—H...O hydrogen bonds, forming a tape structure along the b-axis direction. The tapes are further linked into a double-tape structure through C—H...π interactions. The Hirshfeld surface analysis indicates that the contributions to the crystal packing are H...H (65.5%), C...H (18.7%), O...H (14.5%) and C...O (0.3%). |
| first_indexed | 2024-12-20T23:13:33Z |
| format | Article |
| id | doaj.art-98fd6dac3249435c8c4c8b1c87f3dff7 |
| institution | Directory Open Access Journal |
| issn | 2056-9890 |
| language | English |
| last_indexed | 2024-12-20T23:13:33Z |
| publishDate | 2018-03-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | Acta Crystallographica Section E: Crystallographic Communications |
| spelling | doaj.art-98fd6dac3249435c8c4c8b1c87f3dff72022-12-21T19:23:40ZengInternational Union of CrystallographyActa Crystallographica Section E: Crystallographic Communications2056-98902018-03-0174338538910.1107/S2056989018002499is5486Crystal structure and Hirshfeld surface analysis of the naturally occurring cassane-type diterpenoid, 6β-cinnamoyl-7β-hydroxyvouacapen-5α-olK. Osahon Ogbeide0Rajesh Kumar1Mujeeb-Ur-Rehman2Bodunde Owolabi3Abiodun Falodun4M. Iqbal Choudhary5Sammer Yousuf6Department of Chemistry, Faculty of Physical Sciences, University of Benin, Benin City, NigeriaH. E. J. Research Institute of Chemistry, International Center for Chemical and Biological Sciences, University of Karachi, Karachi-75270, PakistanH. E. J. Research Institute of Chemistry, International Center for Chemical and Biological Sciences, University of Karachi, Karachi-75270, PakistanDepartment of Chemistry, School of Sciences, The Federal University of Technology, Akure, NigeriaDepartment of Pharmaceutical Chemistry, Faculty of Pharmacy, University of Benin, Benin City, NigeriaH. E. J. Research Institute of Chemistry, International Center for Chemical and Biological Sciences, University of Karachi, Karachi-75270, PakistanH. E. J. Research Institute of Chemistry, International Center for Chemical and Biological Sciences, University of Karachi, Karachi-75270, PakistanThe title compound, C29H36O5, a cassane-type diterpenoid {systematic name: (4aR,5R,6R,6aS,7R,11aS,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-5-yl 3-phenylprop-2-enoate}, was isolated from a medicinally important plant, Caesalpinia pulcherrima (Fabaceae). In the molecule, three cyclohexane rings are trans-fused and adopt chair, chair and half-chair conformations. In the crystal, molecules are linked via O—H...O hydrogen bonds, forming a tape structure along the b-axis direction. The tapes are further linked into a double-tape structure through C—H...π interactions. The Hirshfeld surface analysis indicates that the contributions to the crystal packing are H...H (65.5%), C...H (18.7%), O...H (14.5%) and C...O (0.3%).http://scripts.iucr.org/cgi-bin/paper?S2056989018002499crystal structureCaesalpinia pulcherrimacassane-type diterpenoidsHirshfeld surface analysiselectrostatic potential |
| spellingShingle | K. Osahon Ogbeide Rajesh Kumar Mujeeb-Ur-Rehman Bodunde Owolabi Abiodun Falodun M. Iqbal Choudhary Sammer Yousuf Crystal structure and Hirshfeld surface analysis of the naturally occurring cassane-type diterpenoid, 6β-cinnamoyl-7β-hydroxyvouacapen-5α-ol Acta Crystallographica Section E: Crystallographic Communications crystal structure Caesalpinia pulcherrima cassane-type diterpenoids Hirshfeld surface analysis electrostatic potential |
| title | Crystal structure and Hirshfeld surface analysis of the naturally occurring cassane-type diterpenoid, 6β-cinnamoyl-7β-hydroxyvouacapen-5α-ol |
| title_full | Crystal structure and Hirshfeld surface analysis of the naturally occurring cassane-type diterpenoid, 6β-cinnamoyl-7β-hydroxyvouacapen-5α-ol |
| title_fullStr | Crystal structure and Hirshfeld surface analysis of the naturally occurring cassane-type diterpenoid, 6β-cinnamoyl-7β-hydroxyvouacapen-5α-ol |
| title_full_unstemmed | Crystal structure and Hirshfeld surface analysis of the naturally occurring cassane-type diterpenoid, 6β-cinnamoyl-7β-hydroxyvouacapen-5α-ol |
| title_short | Crystal structure and Hirshfeld surface analysis of the naturally occurring cassane-type diterpenoid, 6β-cinnamoyl-7β-hydroxyvouacapen-5α-ol |
| title_sort | crystal structure and hirshfeld surface analysis of the naturally occurring cassane type diterpenoid 6β cinnamoyl 7β hydroxyvouacapen 5α ol |
| topic | crystal structure Caesalpinia pulcherrima cassane-type diterpenoids Hirshfeld surface analysis electrostatic potential |
| url | http://scripts.iucr.org/cgi-bin/paper?S2056989018002499 |
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