Information card for entry 2238329

Structure parameters

• Common name: Tenulin 0.25-hydrate
• Chemical name: 2-Hydroxy-2,2a,6,9a-tetramethyl-2a,4a,5,6,6a,9a,9b,9c-octahydro-2<i>H</i>- 1,4-dioxadicyclopent[<i>cd</i>,<i>f</i>]azulene-3,9-dione 0.25-hydrate
• Formula: C17 H22.5 O5.25
• Calculated formula: C17 H22.5 O5.25
• SMILES: O1[C@](O)([C@]2([C@H]3[C@@H]1[C@@]1(C(=O)C=C[C@H]1[C@@H](C[C@@H]3OC2=O)C)C)C)C.O
• Title of publication: Tenulin 0.25-hydrate, a sesquiterpene lactone isolated from <i>Helenium amarum</i>
• Authors of publication: Knight, Kyle S.; Smith, Cole T.; Waddell, Thomas G.; Noll, Bruce
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 8
• Pages of publication: o1237 - o1238
• a: 10.5508 ± 0.0016 Å
• b: 28.371 ± 0.004 Å
• c: 10.5228 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3149.9 ± 0.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.259
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes