Information card for entry 1546963

Structure parameters

• Formula: C13 H11 N O
• Calculated formula: C13 H11 N O
• SMILES: Oc1c(cc2ccccc2c1)CCC#N
• 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: 21.9487 ± 0.0009 Å
• b: 6.873 ± 0.0003 Å
• c: 12.8765 ± 0.0005 Å
• α: 90°
• β: 91.458 ± 0.003°
• γ: 90°
• Cell volume: 1941.84 ± 0.14 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0911
• 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