Information card for entry 7104548

Structure parameters

• Formula: C18 H24 O6
• Calculated formula: C18 H24 O6
• SMILES: C1(=O)C=C(C)[C@H](O)[C@H](OC(=O)[C@]23OC(=O)[C@@](CC2)(C)C3(C)C)[C@@H]1C
• Title of publication: New families of enantiopure cyclohexenone cis-diol, o-quinol dimer and hydrate metabolites from dioxygenase-catalysed dihydroxylation of phenols.
• Authors of publication: Boyd, Derek R; Sharma, Narain D; Malone, John F; Allen, Christopher C R
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 24
• Pages of publication: 3633 - 3635
• a: 6.581 ± 0.008 Å
• b: 7.123 ± 0.008 Å
• c: 11.041 ± 0.013 Å
• α: 102.325 ± 0.016°
• β: 96.496 ± 0.017°
• γ: 110.764 ± 0.016°
• Cell volume: 462.6 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No