Information card for entry 2240811

Structure parameters

• Formula: C13 H13 N O4
• Calculated formula: C13 H13 N O4
• SMILES: [C@H]12C[C@@H](CN2C(=O)OCc2ccccc2)OC1=O
• Title of publication: Crystal structure of benzyl 3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
• Authors of publication: Krishnamurthy, Suvratha; Jalli, Venkataprasad; Vagvala, Tarun Chand; Moriguchi, Tetsuji; Tsuge, Akihiko
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 7
• Pages of publication: o447 - o448
• a: 11.212 ± 0.002 Å
• b: 8.8943 ± 0.0016 Å
• c: 12.258 ± 0.002 Å
• α: 90°
• β: 105.345 ± 0.002°
• γ: 90°
• Cell volume: 1178.8 ± 0.4 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.0279
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.0733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes