Information card for entry 1505820

Structure parameters

• Formula: C16 H16 N2 O
• Calculated formula: C16 H16 N2 O
• SMILES: O1/C(=N\c2ccccc2)N(CC1)Cc1ccccc1
• Title of publication: [3+2] cross-coupling reactions of aziridines with isocyanates catalyzed by nickel(II) iodide.
• Authors of publication: Munegumi, Takeshi; Azumaya, Isao; Kato, Takako; Masu, Hyuma; Saito, Shinichi
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 3
• Pages of publication: 379 - 382
• a: 8.0158 ± 0.0016 Å
• b: 6.5155 ± 0.0013 Å
• c: 26.09 ± 0.005 Å
• α: 90°
• β: 90.072 ± 0.003°
• γ: 90°
• Cell volume: 1362.6 ± 0.5 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 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: 0.0876
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 0.712
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No