Information card for entry 7152455

Structure parameters

• Formula: C7 H9 Cl O3
• Calculated formula: C7 H9 Cl O3
• SMILES: C1(=O)C=C(Cl)[C@H](O)[C@H](O)[C@@H]1C
• 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: 12.125 ± 0.002 Å
• b: 4.8704 ± 0.0015 Å
• c: 14.1 ± 0.003 Å
• α: 90°
• β: 92.283 ± 0.006°
• γ: 90°
• Cell volume: 832 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No