Information card for entry 1546961

Structure parameters

• Formula: C12 H11 N O
• Calculated formula: C12 H11 N O
• SMILES: O=C1N2C(=Cc3ccccc3C2)CC1
• Title of publication: Structure and Mechanism Revision of a Catalyzed Cyclization of Benzaldehyde Bearing Alkyne-Nitrile.
• Authors of publication: Šafář, Peter; Marchalín, Štefan; Šoral, Michal; Moncol, Ján; Daïch, Adam
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 18
• Pages of publication: 4742 - 4745
• a: 6.8948 ± 0.0004 Å
• b: 18.337 ± 0.0009 Å
• c: 7.3727 ± 0.0005 Å
• α: 90°
• β: 109.637 ± 0.005°
• γ: 90°
• Cell volume: 877.92 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0629
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No