Information card for entry 2240810

Structure parameters

• Common name: (1<i>R</i>,4<i>R</i>)-<i>tert</i>-butyl 3-oxo-2-oxa-5-azabicyclo[2.2.2]octane-5-carboxylate
• Chemical name: (1<i>R</i>,4<i>R</i>)-<i>tert</i>-butyl 3-oxo-2-oxa-5-azabicyclo[2.2.2]octane-5-carboxylate
• Formula: C11 H17 N O4
• Calculated formula: C11 H17 N O4
• SMILES: [C@@H]12CC[C@H](CN2C(=O)OC(C)(C)C)OC1=O
• Title of publication: Crystal structure of (1<i>R</i>,4<i>R</i>)-<i>tert</i>-butyl 3-oxo-2-oxa-5-azabicyclo[2.2.2]octane-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: o449 - o450
• a: 9.6472 ± 0.0004 Å
• b: 9.7084 ± 0.0004 Å
• c: 12.2323 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1145.66 ± 0.08 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes