Information card for entry 4022668

Structure parameters

• Formula: C22 H23 N O
• Calculated formula: C22 H23 N O
• SMILES: C12(CCCCc3c1c(ccc3)c1ccccc21)C1=NC(CO1)(C)C
• 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: 7.2553 ± 0.0003 Å
• b: 18.2486 ± 0.0006 Å
• c: 25.7308 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3406.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No