Information card for entry 2242181

Structure parameters

• Chemical name: (4<i>S</i>,5<i>R</i>,6<i>S</i>)-4,5,6-Trihydroxy-3-methylcyclohex-2-enone
• Formula: C7 H10 O4
• Calculated formula: C7 H10 O4
• SMILES: C1(=O)C=C(C)[C@@H]([C@H]([C@@H]1O)O)O
• Title of publication: Crystal structure and absolute configuration of (4<i>S</i>,5<i>R</i>,6<i>S</i>)-4,5,6-trihydroxy-3-methylcyclohex-2-enone (gabosine H)
• Authors of publication: Tibhe, Gaurao D.; Macías, Mario A.; Pandolfi, Enrique; Schapiro, Valeria; Suescun, Leopoldo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 4
• Pages of publication: 606 - 609
• a: 5.4143 ± 0.0002 Å
• b: 5.4176 ± 0.0002 Å
• c: 11.92 ± 0.0005 Å
• α: 90°
• β: 90.977 ± 0.001°
• γ: 90°
• Cell volume: 349.59 ± 0.02 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0333
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes