Information card for entry 4129860

Structure parameters

• Formula: C15 H17 N O3
• Calculated formula: C15 H17 N O3
• SMILES: c12c3cccc1CC(=O)N([C@@]12[C@@H](CCCC1)O3)OC.c12c3cccc1CC(=O)N([C@]12[C@H](CCCC1)O3)OC
• 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: 9.6015 ± 0.0003 Å
• b: 14.9637 ± 0.0005 Å
• c: 8.9947 ± 0.0003 Å
• α: 90°
• β: 104.171 ± 0.003°
• γ: 90°
• Cell volume: 1252.98 ± 0.07 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: 0.0632
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.2109
• Weighted residual factors for all reflections included in the refinement: 0.2144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No