Information card for entry 7152453

Structure parameters

• Formula: C7 H9 F O3
• Calculated formula: C7 H9 F O3
• SMILES: C1(=O)C=C([C@@H](O)[C@@H](O)[C@H]1F)C
• Title of publication: Structure, stereochemistry and synthesis of enantiopure cyclohexenone cis-diol bacterial metabolites derived from phenols.
• Authors of publication: Boyd, Derek R.; Sharma, Narain D.; Malone, John F.; McIntyre, Peter B. A.; Stevenson, Paul J.; Allen, Christopher C. R.; Kwit, Marcin; Gawronski, Jacek
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 30
• Pages of publication: 6217 - 6229
• a: 4.641 ± 0.002 Å
• b: 10.535 ± 0.003 Å
• c: 15.936 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 779.2 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0547
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No