Information card for entry 4514617

Structure parameters

• Formula: C24 H25 N2 O2
• Calculated formula: C24 H25 N2 O2
• SMILES: Oc1ccc(c(C(=C)CCCCC)c1)CC(=O)Nc1c2ncccc2ccc1
• Title of publication: Orthogonal Selectivity in C‒H Olefination: Synthesis of Branched Vinylarene with Unactivated Aliphatic Substitution
• Authors of publication: Agasti, Soumitra; Mondal, Bhaskar; Achar, Tapas Kumar; Sinha, Soumya Kumar; Sarala Suseelan, Anjana; Szabo, Kalman J.; Schoenebeck, Franziska; Maiti, Debabrata
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 10
• Pages of publication: 9606
• a: 8.8691 ± 0.0005 Å
• b: 10.1304 ± 0.0006 Å
• c: 12.2386 ± 0.0008 Å
• α: 105.617 ± 0.005°
• β: 100.765 ± 0.005°
• γ: 93.916 ± 0.005°
• Cell volume: 1032.17 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0938
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1417
• Weighted residual factors for all reflections included in the refinement: 0.1834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No