Information card for entry 2208159

Structure parameters

• Chemical name: 3α-hydroxy-11αH-guaia-4(15),10(14)-diene-12,6α-olide
• Formula: C15 H20 O3
• Calculated formula: C15 H20 O3
• SMILES: O1[C@@H]2[C@@H]3[C@@H](C[C@@H](O)C3=C)C(=C)CC[C@H]2[C@H](C1=O)C
• Title of publication: A guaianolide-type sesquiterpene lactone
• Authors of publication: Ying Zhu; Ming, Yang; Zhong, Jian-Jia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o510 - o512
• a: 8.346 ± 0.001 Å
• b: 9.951 ± 0.001 Å
• c: 15.934 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1323.3 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0612
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes