Information card for entry 1559182

Structure parameters

• Common name: exo,endo-7,8-dihydroxy-5-methyl-
• Formula: C8 H12 O4
• Calculated formula: C8 H2 O4
• SMILES: O1[C@H]2[C@@](CC1=O)(C[C@H](O)[C@H]2O)C.O1[C@@H]2[C@](CC1=O)(C[C@@H](O)[C@@H]2O)C
• Title of publication: NMR Spectroscopic, Molecular Mechanics and X-Ray Crystallographic Studies of Performic Acid Oxidation Products of 4-, 5- and 6-Methylbicyclo[2.2.1]hept-5-en-2-ones
• Authors of publication: Kolehmainen, E.; Laihia, K.; Rissanen, K.; Korvola, J.; Niemi, V.
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1992
• Journal volume: 46
• Pages of publication: 290 - 297
• a: 11.132 ± 0.002 Å
• b: 10.027 ± 0.001 Å
• c: 7.539 ± 0.001 Å
• α: 90°
• β: 100.25 ± 0.01°
• γ: 90°
• Cell volume: 828.1 ± 0.2 ų
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No