Information card for entry 7124646

Structure parameters

• Common name: compound 3j
• Chemical name: 6-phenylpyrrolo[1,2-b]isoquinolin-10(5H)-one
• Formula: C18 H13 N O
• Calculated formula: C18 H13 N O
• Title of publication: Facile construction of pyrrolo[1,2-b]isoquinolin-10(5H)-ones via a redox-amination-aromatization-Friedel-Crafts acylation cascade reaction and discovery of novel topoisomerase inhibitors.
• Authors of publication: Wu, Shanchao; Liu, Na; Dong, Guoqiang; Ma, Lin; Wang, Shengzheng; Shi, Wencai; Fang, Kun; Chen, Shuqiang; Li, Jian; Zhang, Wannian; Sheng, Chunquan; Wang, Wei
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 61
• Pages of publication: 9593 - 9596
• a: 10.016 ± 0.004 Å
• b: 9.223 ± 0.003 Å
• c: 13.978 ± 0.005 Å
• α: 90°
• β: 94.662 ± 0.004°
• γ: 90°
• Cell volume: 1287 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No