Information card for entry 4515609

Structure parameters

• Formula: C21 H23 Br N O
• Calculated formula: C21 H22 Br N O
• SMILES: Brc1ccc(/C=C/2[C@@H]3ON([C@@H](C3)c3c2cccc3)C(C)(C)C)cc1.Brc1ccc(/C=C/2[C@H]3ON([C@H](C3)c3c2cccc3)C(C)(C)C)cc1
• Title of publication: Rh(III)-Catalyzed Mild Coupling of Nitrones and Azomethine Imines with Alkylidenecyclopropanes via C‒H Activation: Facile Access to Bridged Cycles
• Authors of publication: Bai, Dachang; Xu, Teng; Ma, Chaorui; Zheng, Xin; Liu, Bingxian; Xie, Fang; Li, Xingwei
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 5
• Pages of publication: 4194
• a: 8.6881 ± 0.0005 Å
• b: 9.8467 ± 0.0005 Å
• c: 11.0731 ± 0.001 Å
• α: 94.586 ± 0.006°
• β: 91.58 ± 0.006°
• γ: 105.361 ± 0.005°
• Cell volume: 909.36 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No