Information card for entry 4123818

Structure parameters

• Formula: C14 H17 N O2
• Calculated formula: C14 H17 N O2
• SMILES: c12ccccc1C(=O)N(C12CCCCC1)OC
• Title of publication: Iodoarene-Catalyzed Stereospecific Intramolecular sp(3) C-H Amination: Reaction Development and Mechanistic Insights.
• Authors of publication: Zhu, Chendan; Liang, Yong; Hong, Xin; Sun, Heqing; Sun, Wei-Yin; Houk, K. N.; Shi, Zhuangzhi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 24
• Pages of publication: 7564 - 7567
• a: 6.737 ± 0.003 Å
• b: 12.384 ± 0.005 Å
• c: 14.328 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1195.4 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0755
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1562
• Weighted residual factors for all reflections included in the refinement: 0.1649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No