Information card for entry 1516767

Structure parameters

• Formula: C22 H21 N2 O
• Calculated formula: C22 H21 N2 O
• SMILES: O=C(Nc1c2ncccc2c(cc1)C/C=C/c1ccccc1)CCC
• Title of publication: Iron-Catalyzed, Chelation-Induced Remote C-H Allylation of Quinolines via 8-Amido Assistance.
• Authors of publication: Cong, Xuefeng; Zeng, Xiaoming
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 14
• Pages of publication: 3716
• a: 16.8889 ± 0.0013 Å
• b: 5.4753 ± 0.0004 Å
• c: 19.842 ± 0.0015 Å
• α: 90°
• β: 108.531 ± 0.001°
• γ: 90°
• Cell volume: 1739.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0534
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No