Information card for entry 7157318

Structure parameters

• Common name: cage ketone
• Chemical name: methyl 4,5a-dimethyl-5-oxooctahydro-1H-1,3-methanocyclobuta[cd]pentalene-6-carboxylate
• Formula: C14 H18 O3
• Calculated formula: C14 H18 O3
• Title of publication: A new skeletal rearrangement of 1,7-dimethyl Cookson's cage dione catalyzed by a Lewis acid.
• Authors of publication: Kotha, Sambasivarao; Cheekatla, Subba Rao
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 7
• Pages of publication: 1377 - 1383
• a: 6.586 ± 0.0004 Å
• b: 17.7133 ± 0.001 Å
• c: 10.0216 ± 0.0008 Å
• α: 90°
• β: 92.235 ± 0.007°
• γ: 90°
• Cell volume: 1168.23 ± 0.13 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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 all reflections: 0.0777
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No