Information card for entry 4036305

Structure parameters

• Chemical name: N-Phenyl-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxamide
• Formula: C13 H14 N2 O2
• Calculated formula: C13 H14 N2 O2
• SMILES: O1N(C(=O)Nc2ccccc2)[C@H]2CC[C@@H]1C=C2.O1N(C(=O)Nc2ccccc2)[C@@H]2CC[C@H]1C=C2
• Title of publication: An Experimental and Computational Approach to Understanding the Reactions of Acyl Nitroso Compounds in [4 + 2] Cycloadditions.
• Authors of publication: Chaiyaveij, Duangduan; Batsanov, Andrei S.; Fox, Mark A.; Marder, Todd B.; Whiting, Andrew
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 19
• Pages of publication: 9518 - 9534
• a: 10.0933 ± 0.0006 Å
• b: 8.9883 ± 0.0005 Å
• c: 12.7337 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1155.22 ± 0.12 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No