Information card for entry 1559488

Structure parameters

• Common name: endo,exo-7,8-dihydroxy-exo-7-methyl-
• Formula: C8 H12 O4
• Calculated formula: C8 H12 O4
• SMILES: O1[C@@H]2[C@H](CC1=O)C[C@](O)([C@H]2O)C.O1[C@H]2[C@@H](CC1=O)C[C@@](O)([C@@H]2O)C
• Title of publication: Performic Acid Oxidation of 1-Methylbicyclo[2.2.1]hept-5-en-2-one. Elucidation of Reaction Products by Multinuclear NMR Spectroscopy, X-Ray Diffraction and Molecular Mechanics Calculations
• Authors of publication: Laihia, Katri; Rissanen, Kari; Kolehmainen, Erkki; Korvola, Jorma; Leskinen, Kari
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1991
• Journal volume: 45
• Pages of publication: 499 - 507
• a: 17.606 ± 0.005 Å
• b: 9.76 ± 0.003 Å
• c: 9.693 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1665.6 ± 0.8 ų
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No