Information card for entry 2200036

Structure parameters

• Formula: C13 H19 N O4
• Calculated formula: C13 H19 N O4
• SMILES: N1(CC#C)C(=O)CC[C@]1(OOC(C)(C)C)[C@@H]1OC1.N1(CC#C)C(=O)CC[C@@]1(OOC(C)(C)C)[C@H]1OC1
• Title of publication: 5-<i>tert</i>-Butylperoxy-5-(oxiran-2-yl)-1-(prop-2-ynyl)pyrrolidin-2-one
• Authors of publication: Coles, Simon J.; Hibbs, David E.; Hursthouse, Michael B
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 1
• Pages of publication: o66 - o67
• a: 10.287 ± 0.0014 Å
• b: 10.729 ± 0.002 Å
• c: 13.1233 ± 0.0013 Å
• α: 90°
• β: 112.423 ± 0.013°
• γ: 90°
• Cell volume: 1338.9 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes