Information card for entry 7155762

Structure parameters

• Formula: C29 H19 Cl2 N O2
• Calculated formula: C29 H19 Cl2 N O2
• SMILES: Clc1ccc(C(=O)c2ccc(c3n(c(cc23)c2ccccc2)C)C(=O)c2ccc(Cl)cc2)cc1
• Title of publication: Selective synthesis of pyrrolo[1,2-a]azepines or 4,6-dicarbonyl indoles via tandem reactions of alkynones with pyrrole derivatives
• Authors of publication: Zhao, Yu-Lei; Yuan, Yang; Xu, Murong; Zheng, Zhong; Zhang, Runhua; LI, Yanzhong
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 26.413 ± 0.004 Å
• b: 8.3862 ± 0.0013 Å
• c: 12.2342 ± 0.0018 Å
• α: 90°
• β: 115.572 ± 0.003°
• γ: 90°
• Cell volume: 2444.5 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0832
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1364
• Weighted residual factors for all reflections included in the refinement: 0.1542
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No