Information card for entry 1503923

Structure parameters

• Formula: C11 H10 N2 O3
• Calculated formula: C11 H10 N2 O3
• SMILES: O=N(=O)c1ccc(cc1)C1(N=C1C)C(=O)C
• Title of publication: Simple conversion of enamines to 2H-azirines and their rearrangements under thermal conditions.
• Authors of publication: Li, Xiaoxun; Du, Yunfei; Liang, Zhidan; Li, Xiangke; Pan, Yan; Zhao, Kang
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 12
• Pages of publication: 2643 - 2646
• a: 6.9189 ± 0.0014 Å
• b: 7.062 ± 0.0014 Å
• c: 11.947 ± 0.002 Å
• α: 74.48 ± 0.03°
• β: 74.71 ± 0.03°
• γ: 66.39 ± 0.03°
• Cell volume: 507.2 ± 0.2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No