Information card for entry 7128393

Structure parameters

• Formula: C15 H11 N O2
• Calculated formula: C15 H11 N O2
• SMILES: O1c2ccccc2C(=O)C(N)=C1c1ccccc1
• Title of publication: <i>In situ</i> generation of highly reactive allenes from nitrocyclopropanes: controllable synthesis of enynes and enesters.
• Authors of publication: Zhou, Zhan-Yu; Xu, Zhong-Yang; Shen, Qiao-Yu; Huang, Li-Sha; Zhang, Xing; Xia, Ai-Bao; Xu, Dan-Qian; Xu, Zhen-Yuan
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 52
• Pages of publication: 6424 - 6427
• a: 4.1619 ± 0.0007 Å
• b: 13.023 ± 0.002 Å
• c: 21.315 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1155.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0866
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 0.835
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No