Information card for entry 2227340

Structure parameters

• Chemical name: (4<i>S</i>,5<i>S</i>,6<i>S</i>)-4-Hydroxy-3-methoxy-5-methyl-5,6- epoxycyclohex-2-en-1-one
• Formula: C8 H10 O4
• Calculated formula: C8 H10 O4
• SMILES: C1(=O)C=C([C@@H]([C@]2([C@@H]1O2)C)O)OC
• Title of publication: (4<i>S</i>,5<i>S</i>,6<i>S</i>)-4-Hydroxy-3-methoxy-5-methyl-5,6-epoxycyclohex-2-en-1-one
• Authors of publication: Tansuwan, Srinuan; Chanaprat, Porntana; Teerawatananond, Thapong; Muangsin, Nongnuj; Pornpakakul, Surachai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2263
• a: 4.2208 ± 0.0001 Å
• b: 7.5459 ± 0.0003 Å
• c: 25.0802 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 798.8 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 significantly intense reflections: 0.0406
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes