Information card for entry 4036311

Structure parameters

• Chemical name: phenyl 2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
• Formula: C12 H11 N O3
• Calculated formula: C12 H11 N O3
• SMILES: O(C(=O)N1O[C@@H]2C=C[C@H]1C2)c1ccccc1.O(C(=O)N1O[C@H]2C=C[C@@H]1C2)c1ccccc1
• 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: 5.8418 ± 0.0005 Å
• b: 8.6844 ± 0.0007 Å
• c: 20.7247 ± 0.0019 Å
• α: 90°
• β: 91.658 ± 0.015°
• γ: 90°
• Cell volume: 1050.98 ± 0.16 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: 0.0619
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1396
• Weighted residual factors for all reflections included in the refinement: 0.1506
• 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
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No