Information card for entry 2216740

Structure parameters

• Chemical name: 2,5-Dihydroxy-2,5-dimethylcyclohexane-1,4-dione
• Formula: C8 H12 O4
• Calculated formula: C8 H12 O4
• SMILES: O=C1C[C@](C)(O)C(=O)C[C@@]1(C)O
• Title of publication: 2,5-Dihydroxy-2,5-dimethylcyclohexane-1,4-dione
• Authors of publication: Nikolaenko, Igor V.; Bazzicalupi, Carla; Grimmer, Craig; Bhagwandin, Ashen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4703 - o4703
• a: 5.795 ± 0.002 Å
• b: 6.076 ± 0.002 Å
• c: 6.441 ± 0.003 Å
• α: 91.97 ± 0.03°
• β: 111.59 ± 0.04°
• γ: 101.82 ± 0.03°
• Cell volume: 204.9 ± 0.15 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 0.892
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes