Information card for entry 1544508

Structure parameters

• Formula: C29 H23 Cl N4 O2
• Calculated formula: C29 H23 Cl N4 O2
• SMILES: Clc1ccc(N/C(c2n(c3ccccc3c2)c2ncccn2)=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: 11.0894 ± 0.0007 Å
• b: 11.1837 ± 0.0009 Å
• c: 11.8059 ± 0.0009 Å
• α: 63.655 ± 0.008°
• β: 83.383 ± 0.006°
• γ: 68.088 ± 0.007°
• Cell volume: 1215.08 ± 0.19 ų
• Cell temperature: 171.1 K
• Ambient diffraction temperature: 171.1 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: 0.0567
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No