Information card for entry 4515561

Structure parameters

• Formula: C22 H23 N O2
• Calculated formula: C22 H23 N O2
• SMILES: O1CC(=C\c2ccccc2)/C(=C/C(=O)N(CC)CC)c2ccccc12
• Title of publication: Iridium(I)-Catalyzed Intramolecular Cycloisomerization of Enynes: Scope and Mechanistic Course
• Authors of publication: Fernández, David F.; Rodrigues, Catarina A. B.; Calvelo, Martín; Gulías, Moisés; Mascareñas, José L.; López, Fernando
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 8
• Pages of publication: 7397
• a: 12.2561 ± 0.0009 Å
• b: 9.8925 ± 0.0007 Å
• c: 15.8384 ± 0.0011 Å
• α: 90°
• β: 110.254 ± 0.003°
• γ: 90°
• Cell volume: 1801.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0733
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No