Information card for entry 1506676

Structure parameters

• Chemical name: 4,4,7-trimethyl-6-oxaspiro[4.5]dec-2-en-1-one
• Formula: C13 H18 O2
• Calculated formula: C12 H18 O2
• SMILES: O1[C@@H](CCC[C@@]21C(=O)C=CC2(C)C)C.O1[C@H](CCC[C@]21C(=O)C=CC2(C)C)C
• Title of publication: Stereoselective synthesis of spirocyclic ketones by Nazarov reaction.
• Authors of publication: Prandi, Cristina; Deagostino, Annamaria; Venturello, Paolo; Occhiato, Ernesto G.
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 20
• Pages of publication: 4345 - 4348
• a: 13.38 ± 0.05 Å
• b: 6.27 ± 0.09 Å
• c: 13.7 ± 0 Å
• α: 90°
• β: 107.3 ± 0.5°
• γ: 90°
• Cell volume: 1097 ± 17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0965
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No