Information card for entry 1512270

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(=C)CCC=C(C)C
• Title of publication: Chemoenzymatic total synthesis of the phytotoxic geranylcyclohexentriol (-)-phomentrioloxin.
• Authors of publication: Ma, Xinghua; Banwell, Martin G.; Willis, Anthony C.
• Journal of publication: Journal of natural products
• Year of publication: 2013
• Journal volume: 76
• Journal issue: 8
• Pages of publication: 1514 - 1518
• a: 4.619 ± 0.004 Å
• b: 11.969 ± 0.009 Å
• c: 29.55 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1634 ± 2 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.195
• Residual factor for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections: 0.2917
• Weighted residual factors for significantly intense reflections: 0.2353
• Weighted residual factors for all reflections included in the refinement: 0.2917
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No