Information card for entry 4022667

Structure parameters

• Formula: C22 H23 N O
• Calculated formula: C22 H23 N O
• SMILES: C1(=NC(CO1)(C)C)c1cccc2CCCC=C(c12)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: 12.9895 ± 0.0012 Å
• b: 11.579 ± 0.001 Å
• c: 11.5517 ± 0.0011 Å
• α: 90°
• β: 93.777 ± 0.003°
• γ: 90°
• Cell volume: 1733.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0481
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No