Information card for entry 1546962

Structure parameters

• Formula: C13 H13 N O
• Calculated formula: C13 H13 N O
• SMILES: O=C1N2C(=Cc3ccccc3C2)CCC1
• 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: 19.0876 ± 0.0009 Å
• b: 6.1438 ± 0.0004 Å
• c: 8.6807 ± 0.0004 Å
• α: 90°
• β: 97.141 ± 0.004°
• γ: 90°
• Cell volume: 1010.09 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1502
• Weighted residual factors for all reflections included in the refinement: 0.1805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No