Information card for entry 1507805

Structure parameters

• Formula: C17 H24 O4
• Calculated formula: C17 H24 O4
• SMILES: O[C@H]1[C@@H](O)[C@H](OC)[C@H](O)C=C1C#CC(CCC=C(C)C)=C
• Title of publication: Phomentrioloxin: A Phytotoxic Pentasubstituted Geranylcyclohexentriol Produced by Phomopsis sp., a Potential Mycoherbicide for Carthamus lanatus Biocontrol.
• Authors of publication: Cimmino, Alessio; Andolfi, Anna; Zonno, Maria C.; Troise, Ciro; Santini, Antonello; Tuzi, Angela; Vurro, Maurizio; Ash, Gavin; Evidente, Antonio
• Journal of publication: Journal of natural products
• Year of publication: 2012
• Journal volume: 75
• Journal issue: 6
• Pages of publication: 1130 - 1137
• a: 4.632 ± 0.003 Å
• b: 11.982 ± 0.007 Å
• c: 29.48 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1636.2 ± 1.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0897
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No