Information card for entry 1544033

Structure parameters

• Formula: C27 H22 Cl N3 O2
• Calculated formula: C27 H22 Cl N3 O2
• SMILES: Clc1ccc(N/C(c2ccccc2c2ncccn2)=C(/c2ccccc2)C(=O)OCC)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: 22.5227 ± 0.0019 Å
• b: 13.0043 ± 0.0008 Å
• c: 16.6637 ± 0.0011 Å
• α: 90°
• β: 105.449 ± 0.008°
• γ: 90°
• Cell volume: 4704.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0867
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No