Information card for entry 1549635

Structure parameters

• Formula: C14 H24 B10 Cl N O
• Calculated formula: C14 H24 B10 Cl N O
• SMILES: Clc1ccc(N[C@H]2[C]3456[C]789(C)[BH]%10%113[B]3%124(C[C@@H]2C(=O)C)[BH]245[BH]567[BH]674[BH]4%122[BH]2%113[BH]38%10[BH]956[BH]7423)cc1.Clc1ccc(N[C@@H]2[C]3456[C]789(C)[BH]%10%113[B]3%124(C[C@H]2C(=O)C)[BH]245[BH]567[BH]674[BH]4%122[BH]2%113[BH]38%10[BH]956[BH]7423)cc1
• Title of publication: Rhodium catalyzed cascade cyclization featuring B-H and C-H activation: one-step construction of carborane-fused N-polyheterocycles.
• Authors of publication: Lyu, Hairong; Quan, Yangjian; Xie, Zuowei
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 30
• Pages of publication: 6390 - 6394
• a: 11.4617 ± 0.0004 Å
• b: 7.484 ± 0.0003 Å
• c: 23.7344 ± 0.0008 Å
• α: 90°
• β: 96.0865 ± 0.0014°
• γ: 90°
• Cell volume: 2024.45 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.145
• Weighted residual factors for all reflections included in the refinement: 0.1569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No