Information card for entry 7153363

Structure parameters

• Formula: C16 H13 N O2
• Calculated formula: C16 H13 N O2
• SMILES: O1C(=O)N2[C@@H](C2=C)[C@H]1Cc1c2c(ccc1)cccc2.O1C(=O)N2[C@H](C2=C)[C@@H]1Cc1c2c(ccc1)cccc2
• 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: 11.866 ± 0.0003 Å
• b: 9.5726 ± 0.0003 Å
• c: 12.1209 ± 0.0004 Å
• α: 90°
• β: 115.349 ± 0.0011°
• γ: 90°
• Cell volume: 1244.23 ± 0.07 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0694
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for all reflections: 0.1408
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No