Information card for entry 7155763

Structure parameters

• Formula: C29 H22 N2 O3
• Calculated formula: C29 H22 N2 O3
• SMILES: O=C(C1=Cc2n(CC=C1C)c(cc2c1ccccc1)c1ccccc1)c1ccc(N(=O)=O)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: 10.396 ± 0.003 Å
• b: 12.966 ± 0.004 Å
• c: 16.944 ± 0.005 Å
• α: 81.864 ± 0.006°
• β: 89.495 ± 0.005°
• γ: 89.905 ± 0.005°
• Cell volume: 2260.9 ± 1.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1584
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.1784
• Weighted residual factors for all reflections included in the refinement: 0.2253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No