Information card for entry 2205408

Structure parameters

• Chemical name: methyl 6α-hydroxy-3,13-clerodadien-15,16-olid-18-oate
• Formula: C21 H30 O5
• Calculated formula: C21 H30 O5
• SMILES: O[C@@H]1[C@]2(C(=CCC[C@@H]2[C@]([C@@H](C1)C)(CCC1=CC(=O)OC1)C)C(=O)OC)C
• Title of publication: A clerodane diterpenoid from <i>Pulicaria wightiana</i>
• Authors of publication: K. Ravikumar; B. Sridhar; Biswanath Das; K. Venkateswarlu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o854 - o856
• a: 10.3572 ± 0.0005 Å
• b: 11.6812 ± 0.0005 Å
• c: 15.5784 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1884.75 ± 0.15 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes