Information card for entry 1508937

Structure parameters

• Formula: C14 H18 O2
• Calculated formula: C14 H18 O2
• SMILES: O=C1C=C2[C@]([C@@H](C1)C)([C@H]1[C@@H](C2=O)C1(C)C)C
• Title of publication: Nardoaristolones A and B, Two Terpenoids with Unusual Skeletons from Nardostachys chinensis Batal.
• Authors of publication: Liu, Ming-Li; Duan, Ying-Hui; Hou, Yun-Long; Li, Chang; Gao, Hao; Dai, Yi; Yao, Xin-Sheng
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 5
• Pages of publication: 1000 - 1003
• a: 8.06899 ± 0.00012 Å
• b: 9.64395 ± 0.00014 Å
• c: 15.6052 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1214.35 ± 0.03 ų
• Cell temperature: 157 ± 2 K
• Ambient diffraction temperature: 157 ± 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: 0.0262
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections included in the refinement: 0.0686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No