Information card for entry 7152008

Structure parameters

• Formula: C10 H11 N O2
• Calculated formula: C10 H11 N O2
• SMILES: O=C1CCCC2=C1C[C@H](O2)CC#N
• Title of publication: Domino alkylation/oxa-Michael of 1,3-cyclohexanediones: Steering the C/O-chemoselectivity to reach tetrahydrobenzofuranones.
• Authors of publication: Devi, Rema B.; Henrot, Matthias; De Paolis, Michaël; Maddaluno, Jacques
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 19
• Pages of publication: 6509 - 6512
• a: 8.4105 ± 0.0017 Å
• b: 5.6321 ± 0.0011 Å
• c: 10.022 ± 0.002 Å
• α: 90°
• β: 107.78 ± 0.003°
• γ: 90°
• Cell volume: 452.05 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No