Information card for entry 4517426

Structure parameters

• Formula: C13 H15 N O2
• Calculated formula: C13 H15 N O2
• SMILES: C1CCC[C@@H]2[C@@](C(=O)N12)(c1ccccc1)O
• Title of publication: C‒C Cleavage Approach to C‒H Functionalization of Saturated Aza-Cycles
• Authors of publication: Roque, Jose B.; Kuroda, Yusuke; Jurczyk, Justin; Xu, Li-Ping; Ham, Jin Su; Göttemann, Lucas T.; Roberts, Charis A.; Adpressa, Donovon; Saurí, Josep; Joyce, Leo A.; Musaev, Djamaladdin G.; Yeung, Charles S.; Sarpong, Richmond
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 2929 - 2941
• a: 7.97639 ± 0.00005 Å
• b: 7.97639 ± 0.00005 Å
• c: 34.7863 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2213.2 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0268
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.0665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No