Information card for entry 1554551

Structure parameters

• Formula: C13 H22 O2
• Calculated formula: C13 H22 O2
• SMILES: O[C@@H]1[C@@H]2[C@H]3C(CCC[C@]2(O)[C@H]3CC1)(C)C.O[C@H]1[C@H]2[C@@H]3C(CCC[C@@]2(O)[C@@H]3CC1)(C)C
• Title of publication: A concise approach to the tricyclic framework of longipinane- and ent-longipinane-type sesquiterpenoids
• Authors of publication: He, Min; Yi, Jiuzhou; Zhao, Gaoyuan; Chen, Peiqi; Long, Dan; Hu, Xiaojun; Li, Huilin; Xie, Xingang; Wang, Xiaolei; She, Xuegong
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 3
• Pages of publication: 383
• a: 11.8513 ± 0.0006 Å
• b: 8.0917 ± 0.0004 Å
• c: 24.6768 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2366.4 ± 0.2 ų
• Cell temperature: 295.38 ± 0.1 K
• Ambient diffraction temperature: 295.38 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0908
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.152
• Weighted residual factors for all reflections included in the refinement: 0.1749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No