Information card for entry 4129861

Structure parameters

• Formula: C12 H12 Cl N O3
• Calculated formula: C12 H12 Cl N O3
• SMILES: C1(=O)Cc2c(ccc3c2[C@@](CO3)(C)N1OC)Cl
• 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: 8.7567 ± 0.0012 Å
• b: 7.246 ± 0.001 Å
• c: 9.0118 ± 0.0014 Å
• α: 90°
• β: 96.915 ± 0.007°
• γ: 90°
• Cell volume: 567.65 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0209
• Residual factor for significantly intense reflections: 0.0207
• Weighted residual factors for significantly intense reflections: 0.0547
• Weighted residual factors for all reflections included in the refinement: 0.055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No