Information card for entry 2212714

Structure parameters

• Common name: (+)-santonide
• Chemical name: (1R,3aS,6aS,9S)-(+)-α,3a,7-trimethyl-5-oxo-1,4-ethanoperhydropentalene- 1,8-carbolactone
• Formula: C15 H18 O3
• Calculated formula: C15 H18 O3
• SMILES: O1C2=C([C@H]3[C@]4(CC[C@@]2([C@H]4CC3=O)[C@@H](C1=O)C)C)C
• Title of publication: (+)-Santonide, a sesquiterpenoid enol lactone derived from <i>Artemisia</i>
• Authors of publication: Zinczuk, Juan; Ruveda, Edmundo A.; Thompson, Hugh W.; Lalancette, Roger A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1490 - o1491
• a: 7.8611 ± 0.0002 Å
• b: 12.065 ± 0.0003 Å
• c: 13.1038 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1242.82 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.025
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes