Information card for entry 1543358

Structure parameters

• Formula: C15 H24 O4
• Calculated formula: C15 H24 O4
• SMILES: OCC1=CC(=O)C=C(C)[C@]21C[C@H](C(O)(C)C)CC2.O
• Title of publication: Bioactive Sesquiterpenoid and Polyacetylene Glycosides from Atractylodes lancea.
• Authors of publication: Xu, Kuo; Jiang, Jian-Shuang; Feng, Zi-Ming; Yang, Ya-Nan; Li, Li; Zang, Cai-Xia; Zhang, Pei-Cheng
• Journal of publication: Journal of natural products
• Year of publication: 2016
• Journal volume: 79
• Journal issue: 6
• Pages of publication: 1567 - 1575
• a: 6.677 ± 0.0003 Å
• b: 14.801 ± 0.0008 Å
• c: 15.5028 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1532.08 ± 0.13 ų
• Cell temperature: 119.2 K
• Ambient diffraction temperature: 119.2 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: 0.0452
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No