Information card for entry 1559535

Structure parameters

• Formula: C20 H28 O2
• Calculated formula: C20 H28 O2
• SMILES: C1CC(=O)C([C@@H]2CC[C@@H]3[C@@H]([C@@]12C)CC(=C(C3=O)C=C)C)(C)C
• Title of publication: Phytotoxic Neocassane Diterpenes from <i>Eragrostis plana</i>.
• Authors of publication: Klein Hendges, Ana Paula P.; Dos Santos, Elaine Fernanda; Teixeira, Sirlei D.; Santana, Francielli S.; Trezzi, Michelangelo M.; Batista, Andrea N. L.; Batista, Jr, Joao M; de Lima, Vanderlei A.; de Assis Marques, Francisco; Maia, Beatriz Helena L N Sales
• Journal of publication: Journal of natural products
• Year of publication: 2020
• a: 6.4025 ± 0.0004 Å
• b: 11.0913 ± 0.0007 Å
• c: 23.6652 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1680.51 ± 0.18 ų
• Cell temperature: 288 ± 2 K
• Ambient diffraction temperature: 288 ± 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: 0.0548
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No