Information card for entry 4022665

Structure parameters

• Formula: C21 H25 N O2
• Calculated formula: C21 H25 N O2
• SMILES: [C@@]1(CCc2ccccc12)(C(=O)N[C@H](CO)C(C)C)c1ccccc1
• Title of publication: Effect of Chain Length on Radical to Carbanion Cyclo-Coupling of Bromoaryl Alkyl-Linked Oxazolines: 1,3-Areneotropic Migration of Oxazolines
• Authors of publication: Laura J. Marshall; Mark D. Roydhouse; Alexandra M. Z. Slawin; John C. Walton
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 898 - 911
• a: 11.408 ± 0.004 Å
• b: 6.736 ± 0.002 Å
• c: 12.4 ± 0.004 Å
• α: 90°
• β: 107.562 ± 0.005°
• γ: 90°
• Cell volume: 908.5 ± 0.5 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1311
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1293
• Goodness-of-fit parameter for all reflections included in the refinement: 0.886
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No