Information card for entry 7153364

Structure parameters

• Common name: 1-96
• Chemical name: 1-96
• Formula: C12 H21 N O2
• Calculated formula: C12 H21 N O2
• SMILES: O1C(=O)N[C@@H]([C@@H]1C(C)C)C(=C)CCCC.O1C(=O)N[C@H]([C@H]1C(C)C)C(=C)CCCC
• Title of publication: Structure and reactivity of bicyclic methylene aziridines prepared by intramolecular aziridination of allenes.
• Authors of publication: Robertson, Jeremy; Feast, George C.; White, Louise V.; Steadman, Victoria A.; Claridge, Timothy D. W.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 13
• Pages of publication: 3060 - 3063
• a: 8.3937 ± 0.0004 Å
• b: 11.5174 ± 0.0007 Å
• c: 13.4324 ± 0.0006 Å
• α: 90°
• β: 100.112 ± 0.003°
• γ: 90°
• Cell volume: 1278.39 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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 all reflections: 0.0764
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for all reflections: 0.1595
• Weighted residual factors for significantly intense reflections: 0.1422
• Weighted residual factors for all reflections included in the refinement: 0.1592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0409
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No