Information card for entry 2015150

Structure parameters

• Chemical name: exo- 1-(4-isopropyl-3,5-dioxa-8-azabicyclo[5.1.0]octan-8-yl)pyrrolidine-2,5-dione
• Formula: C12 H18 N2 O4
• Calculated formula: C12 H18 N2 O4
• SMILES: C1[C@H]2[C@@H](COC(C(C)C)O1)N2N1C(=O)CCC1=O
• Title of publication: The <i>endo</i> and <i>exo</i> isomers of 1-(4-isopropyl-3,5-dioxa-8-azabicyclo[5.1.0]octan-8-yl)pyrrolidine-2,5-dione
• Authors of publication: Tripathi, Anil Kumar; Bruhn, Clemens; Flock, Susanne; Frauenrath, Herbert
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o705 - o706
• a: 24.47 ± 0.003 Å
• b: 8.8444 ± 0.0008 Å
• c: 11.8252 ± 0.0014 Å
• α: 90°
• β: 97.119 ± 0.009°
• γ: 90°
• Cell volume: 2539.5 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 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: 0.0595
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 0.895
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes