Information card for entry 2241592

Structure parameters

• Common name: Sesquiterpene
• Chemical name: 1-(6-Hydroxy-7-(propan-2-yl)-4-methylidene-2,3,3a,4,5,6,7,7a-octahydro-1<i>H</i>-inden-1-yl)ethanone
• Formula: C15 H24 O2
• Calculated formula: C15 H24 O2
• SMILES: O[C@H]1[C@@H]([C@H]2[C@@H](CC[C@@H]2C(=C)C1)C(=O)C)C(C)C
• Title of publication: Crystal structure of a bioactive sesquiterpene isolated from <i>Artemisia reticulata</i>
• Authors of publication: Bauri, A. K.; Foro, Sabine; Do, Nhu Quynh Nguyen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 4
• Pages of publication: 460 - 462
• a: 8.849 ± 0.004 Å
• b: 5.336 ± 0.001 Å
• c: 14.994 ± 0.005 Å
• α: 90°
• β: 99.21 ± 0.02°
• γ: 90°
• Cell volume: 698.9 ± 0.4 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1568
• Weighted residual factors for all reflections included in the refinement: 0.1639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes