Information card for entry 7115760

Structure parameters

• Formula: C12 H12 N2
• Calculated formula: C12 H12 N2
• SMILES: c1cc(ccc1N1CCC(=C1)C#N)C
• Title of publication: A base-catalyzed cycloisomerization of 5-cyano-pentyne derivatives: an efficient synthesis of 3-cyano-4,5-dihydro-1H-pyrroles
• Authors of publication: Jia Meng; Yi-Jin Li; Yu-Long Zhao; Xiu-Bin Bu; Qun Liu
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 12490
• a: 7.7787 ± 0.001 Å
• b: 8.3955 ± 0.0011 Å
• c: 15.691 ± 0.002 Å
• α: 90°
• β: 93.859 ± 0.002°
• γ: 90°
• Cell volume: 1022.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0925
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No