Information card for entry 4517427

Structure parameters

• Common name: jr001
• Formula: C13 H15 N O2
• Calculated formula: C13 H15 N O2
• SMILES: C1CCN2[C@H](C1)[C@@](C2=O)(c1ccccc1)O.C1CCN2[C@@H](C1)[C@](C2=O)(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: 8.6719 ± 0.0007 Å
• b: 15.1388 ± 0.0012 Å
• c: 9.5746 ± 0.0007 Å
• α: 90°
• β: 116.469 ± 0.004°
• γ: 90°
• Cell volume: 1125.21 ± 0.16 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: 0.0503
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No