Information card for entry 1544034

Structure parameters

• Formula: C27 H17 Cl N4 O
• Calculated formula: C27 H17 Cl N4 O
• SMILES: Clc1ccc(N(C2=C(C(=O)n3c4ccccc4cc23)c2ccccc2)c2ncccn2)cc1
• Title of publication: Construction of Pyrrolo[1,2-a]indoles via Cobalt(III)-Catalyzed Enaminylation of 1-(Pyrimidin-2-yl)-1H-indoles with Ketenimines and Subsequent Base-Promoted Cyclization.
• Authors of publication: Zhou, Xiaorong; Fan, Zili; Zhang, Zhiyin; Lu, Ping; Wang, Yanguang
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 18
• Pages of publication: 4706 - 4709
• a: 7.9757 ± 0.0004 Å
• b: 11.0702 ± 0.0005 Å
• c: 25.2461 ± 0.0011 Å
• α: 90°
• β: 90.966 ± 0.004°
• γ: 90°
• Cell volume: 2228.73 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• 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: 0.0593
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No