Information card for entry 7155761

Structure parameters

• Formula: C29 H19 Cl2 N O2
• Calculated formula: C29 H19 Cl2 N O2
• SMILES: Clc1ccc(C(=O)c2c3c(n(c(c3)c3ccccc3)C)cc(c2)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: 7.6783 ± 0.0013 Å
• b: 11.4349 ± 0.0019 Å
• c: 13.505 ± 0.002 Å
• α: 96.491 ± 0.004°
• β: 91.287 ± 0.004°
• γ: 100.696 ± 0.004°
• Cell volume: 1156.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0984
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1458
• Weighted residual factors for all reflections included in the refinement: 0.1607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No