Information card for entry 7151747

Structure parameters

• Formula: C16 H12 N2 O
• Calculated formula: C16 H12 N2 O
• SMILES: O=C(Nc1ccccc1)C(=C\c1ccccc1)\C#N
• Title of publication: Stereoselective control in the Staudinger reactions involving monosubstituted ketenes with electron acceptor substituents: experimental investigation and theoretical rationalization.
• Authors of publication: Qi, Hengzhen; Li, Xinyao; Xu, Jiaxi
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 8
• Pages of publication: 2702 - 2714
• a: 12.294 ± 0.004 Å
• b: 4.9467 ± 0.0014 Å
• c: 20.381 ± 0.006 Å
• α: 90°
• β: 101.322 ± 0.004°
• γ: 90°
• Cell volume: 1215.3 ± 0.6 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No