Information card for entry 1559534

Structure parameters

• Formula: C20 H30 O
• Calculated formula: C20 H30 O
• SMILES: C1CCC([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: 6.2593 ± 0.0014 Å
• b: 11.449 ± 0.003 Å
• c: 12.078 ± 0.003 Å
• α: 90°
• β: 98.21 ± 0.005°
• γ: 90°
• Cell volume: 856.7 ± 0.4 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0992
• Residual factor for significantly intense reflections: 0.0839
• Weighted residual factors for significantly intense reflections: 0.2781
• Weighted residual factors for all reflections included in the refinement: 0.2904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.189
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No