Information card for entry 1502399

Structure parameters

• Formula: C13 H12 Cl N O
• Calculated formula: C13 H12 Cl N O
• SMILES: C(/C(=C(C#N)\C)C)C(=O)c1ccc(cc1)Cl
• Title of publication: Tandem reactions of 1,2-allenic ketones leading to substituted benzenes and α,β-unsaturated nitriles.
• Authors of publication: Zhang, Xinying; Jia, Xuefei; Fang, Liangliang; Liu, Nan; Wang, Jianji; Fan, Xuesen
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 19
• Pages of publication: 5024 - 5027
• a: 8.14 ± 0.005 Å
• b: 11.896 ± 0.007 Å
• c: 12.943 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1253.3 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0485
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No