Information card for entry 7104547

Structure parameters

• Formula: C6 H7 I O3
• Calculated formula: C6 H7 I O3
• SMILES: C1(=O)C=C(I)[C@@H](O)[C@@H](O)C1
• 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: 6.368 ± 0.005 Å
• b: 7.456 ± 0.006 Å
• c: 8.308 ± 0.006 Å
• α: 90°
• β: 100.83 ± 0.011°
• γ: 90°
• Cell volume: 387.4 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0323
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No