Information card for entry 7120736

Structure parameters

• Formula: C14 H13 F N2 O
• Calculated formula: C14 H13 F N2 O
• SMILES: Fc1cc2n3c(c(nc2cc1)CCCO)ccc3
• Title of publication: FeCl3-Catalyzed Synthesis of Pyrrolo[1,2-a]quinoxaline Derivatives from 1-(2-Aminophenyl)pyrroles through Annulation and Cleavage of Cyclic Ethers
• Authors of publication: an, zhenyu; Zhao, Lian-Biao; Wu, Mingzhong; ni, jixiang; Qi, Zhenjie; Yu, Guiqin; Yan, Rulong
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 4.4593 ± 0.0005 Å
• b: 15.903 ± 0.0018 Å
• c: 16.534 ± 0.002 Å
• α: 90°
• β: 91.298 ± 0.002°
• γ: 90°
• Cell volume: 1172.2 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.1494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No