Information card for entry 4515553

Structure parameters

• Formula: C24 H22 Cl N3 O2
• Calculated formula: C24 H22 Cl N3 O2
• SMILES: Clc1c2cc(n(c2ccc1)c1ncccn1)/C=C1/[C@@H]2[C@](OC1(C)C)(C=CC(=O)C2)C.Clc1c2cc(n(c2ccc1)c1ncccn1)/C=C1/[C@H]2[C@@](OC1(C)C)(C=CC(=O)C2)C
• Title of publication: Divergent Annulative C‒C Coupling of Indoles Initiated by Manganese-Catalyzed C‒H Activation
• Authors of publication: Liu, Bingxian; Li, Jie; Hu, Panjie; Zhou, Xukai; Bai, Dachang; Li, Xingwei
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 10
• Pages of publication: 9463
• a: 9.5004 ± 0.0003 Å
• b: 11.278 ± 0.0004 Å
• c: 11.5979 ± 0.0003 Å
• α: 104.256 ± 0.002°
• β: 109.363 ± 0.002°
• γ: 106.026 ± 0.003°
• Cell volume: 1045.71 ± 0.07 ų
• Cell temperature: 296.6 ± 0.5 K
• Ambient diffraction temperature: 296.6 ± 0.5 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: 0.0733
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1852
• Weighted residual factors for all reflections included in the refinement: 0.1897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No