Information card for entry 1518632

Structure parameters

• Formula: C15 H22 O3
• Calculated formula: C15 H22 O3
• SMILES: O=C1C=C2CC[C@@H](O)[C@@H]([C@]2([C@@H](O)C1=C(C)C)C)C
• Title of publication: Phytotoxic Eremophilane Sesquiterpenes from the Coprophilous Fungus Penicillium sp. G1-a14.
• Authors of publication: Del Valle, Paulina; Figueroa, Mario; Mata, Rachel
• Journal of publication: Journal of natural products
• Year of publication: 2015
• Journal volume: 78
• Journal issue: 2
• Pages of publication: 339 - 342
• a: 10.8914 ± 0.0002 Å
• b: 10.9342 ± 0.0002 Å
• c: 11.4227 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1360.32 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0331
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No