Information card for entry 7119445

Structure parameters

• Formula: C31 H21 F N4 O4
• Calculated formula: C31 H21 F N4 O4
• SMILES: Fc1cc2C3(C(=CN(C=C3C(=O)c3ccncc3)c3ccc(OC)cc3)C(=O)c3ccncc3)C(=O)Nc2cc1
• Title of publication: Insights into the unexpected chemoselectivity in Brønsted acid catalyzed cyclization of isatins with enaminones: convenient synthesis of pyrrolo[3,4-c]quinolin-1-ones and spirooxindoles
• Authors of publication: Xu, Hui; Zhou, Bei; Zhou, Pan; Zhou, Jie; Shen, Yuehai; Yu, Fu-Chao; Lu, Ling-Ling
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 51
• Pages of publication: 8002 - 8005
• a: 6.522 ± 0.003 Å
• b: 19.035 ± 0.008 Å
• c: 20.25 ± 0.008 Å
• α: 90°
• β: 92.66 ± 0.006°
• γ: 90°
• Cell volume: 2511.3 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1205
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No