Information card for entry 2008852

Structure parameters

• Chemical name: (1S,2S,5S,6S)-6-methyl-5,6-dihydroxycyclohexe-3-en-1,2-diyl diacetate
• Formula: C11 H16 O6
• Calculated formula: C11 H16 O6
• SMILES: C1=C[C@H](O)[C@@](O)(C)[C@@H](OC(=O)C)[C@H]1OC(=O)C
• Title of publication: (1<i>S</i>,2<i>S</i>,5<i>S</i>,6<i>S</i>)-5,6-Dihydroxy-6-methylcyclohex-3-en-1,2-diyl diacetate
• Authors of publication: Silvia Russi; Leopoldo Suescun; Alvaro W. Mombrú; Helena Pardo; Raúl A. Mariezcurrena; Margarita Brovetto; Gustavo Seoane
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 8
• Pages of publication: 1347 - 1349
• a: 7.935 ± 0.007 Å
• b: 8.656 ± 0.003 Å
• c: 9.389 ± 0.003 Å
• α: 90°
• β: 97.87 ± 0.04°
• γ: 90°
• Cell volume: 638.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes