Information card for entry 4129858

Structure parameters

• Formula: C13 H15 N O2
• Calculated formula: C13 H15 N O2
• SMILES: [C@]12(COc3cccc([C@H](C(=O)N2)CC)c13)C
• Title of publication: Enantioselective Rh-Catalyzed Carboacylation of C═N Bonds via C-C Activation of Benzocyclobutenones.
• Authors of publication: Deng, Lin; Xu, Tao; Li, Hongbo; Dong, Guangbin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 1
• Pages of publication: 369 - 374
• a: 7.5087 ± 0.0002 Å
• b: 19.9025 ± 0.0006 Å
• c: 11.5097 ± 0.0005 Å
• α: 90°
• β: 93.255 ± 0.003°
• γ: 90°
• Cell volume: 1717.26 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0318
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No