Information card for entry 4022666

Structure parameters

• Formula: C21 H23 N O
• Calculated formula: C21 H23 N O
• SMILES: C1(CCCc2ccccc12)(C1=NC(CO1)(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: 8.588 ± 0.002 Å
• b: 10.0389 ± 0.0019 Å
• c: 10.8881 ± 0.0013 Å
• α: 115.888 ± 0.016°
• β: 98.06 ± 0.02°
• γ: 92.69 ± 0.02°
• Cell volume: 830 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 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: 0.0519
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No