Information card for entry 4515560

Structure parameters

• Common name: DF1104 - 18MCD006
• Formula: C21 H26 N2 O
• Calculated formula: C21 H26 N2 O
• SMILES: n12CCCCC(=C\c3ccccc3)/c1c(cc2)C(=O)N(CC)CC
• 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: 17.2156 ± 0.0005 Å
• b: 7.3295 ± 0.0002 Å
• c: 13.8834 ± 0.0004 Å
• α: 90°
• β: 90.807 ± 0.002°
• γ: 90°
• Cell volume: 1751.66 ± 0.09 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: 0.0659
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No