Information card for entry 1547295

Structure parameters

• Formula: C12 H16 N2 O2
• Calculated formula: C12 H16 N2 O2
• SMILES: O=N(=O)/C(=C\NCCC)c1ccc(cc1)C
• Title of publication: Direct Aziridination of Nitroalkenes Affording N-Alkyl-C-nitroaziridines and the Subsequent Lewis Acid Mediated Isomerization to β-Nitroenamines.
• Authors of publication: Hao, Feiyue; Asahara, Haruyasu; Nishiwaki, Nagatoshi
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 19
• Pages of publication: 5442 - 5445
• a: 11.9025 ± 0.0008 Å
• b: 7.4111 ± 0.0006 Å
• c: 13.2657 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1170.18 ± 0.15 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1021
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.1591
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No