Information card for entry 4024889

Structure parameters

• Formula: C20 H26 O4
• Calculated formula: C20 H26 O4
• SMILES: [C@@]123C(=O)[C@H](CC[C@@H]1[C@H](C[C@H]2[C@@H]1C(C)(C)C(=O)C(=O)[C@@]1(C3=O)C)C)C
• Title of publication: Aberrarone: A Gorgonian-Derived Diterpene from Pseudopterogorgia elisabethae
• Authors of publication: Ileana I. Rodríguez; Abimael D. Rodríguez; Hong Zhao
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 7581 - 7584
• a: 10.375 ± 0.002 Å
• b: 11.449 ± 0.003 Å
• c: 15.153 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1799.9 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0468
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No