Information card for entry 4130475

Structure parameters

• Formula: C19 H30 O2
• Calculated formula: C19 H30 O2
• SMILES: O[C@]1(C)CC[C@@H]2[C@@H](C)C[C@@H]3[C@H]4[C@H]2[C@@H]1CC[C@@H]4C(=O)[C@@H](C3)C
• Title of publication: Synthesis of (+)-7,20-Diisocyanoadociane and Liver-Stage Antiplasmodial Activity of the Isocyanoterpene Class.
• Authors of publication: Lu, Hai-Hua; Pronin, Sergey V.; Antonova-Koch, Yevgeniya; Meister, Stephan; Winzeler, Elizabeth A.; Shenvi, Ryan A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 23
• Pages of publication: 7268 - 7271
• a: 5.1684 ± 0.0001 Å
• b: 17.27 ± 0.0004 Å
• c: 36.9053 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3294.1 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0334
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No