Information card for entry 7156072

Structure parameters

• Formula: C9 H12 O2
• Calculated formula: C9 H12 O2
• SMILES: O1[C@]23CC=CC[C@]12CC[C@@H]3O.O1[C@@]23CC=CC[C@@]12CC[C@H]3O
• Title of publication: Efficient construction of bioactive trans-5A5B6C spirolactones via bicyclo[4.3.0] α-hydroxyketones
• Authors of publication: Yujie, Zhu; Huo, Jing qian; Fan, Zhijin; Wu, Qifan; Xiang, Li; Shuang, Zhou; Xiong, Lixia; Tatiana, Kalinina; Tania, Gluhareva
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2018
• a: 20.704 ± 0.0019 Å
• b: 20.704 ± 0.0019 Å
• c: 7.2027 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3087.5 ± 0.5 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133.15 K
• Number of distinct elements: 3
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No