Information card for entry 4036308

Structure parameters

• Chemical name: 2-Oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl(phenyl)metha-none
• Formula: C13 H13 N O2
• Calculated formula: C13 H13 N O2
• SMILES: O1N(C(=O)c2ccccc2)[C@H]2C=C[C@@H]1CC2.O1N(C(=O)c2ccccc2)[C@@H]2C=C[C@H]1CC2
• 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: 9.0358 ± 0.0009 Å
• b: 10.3716 ± 0.0013 Å
• c: 11.8962 ± 0.0014 Å
• α: 90°
• β: 108.091 ± 0.01°
• γ: 90°
• Cell volume: 1059.7 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• 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: 0.0534
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.1317
• 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