Information card for entry 7119444

Structure parameters

• Formula: C26 H18 F2 N2 O4
• Calculated formula: C26 H18 F2 N2 O4
• SMILES: Fc1ccc(cc1)c1nc2c(c3c1C(N(C3=O)c1ccc(OC)cc1)OC(=O)C)cc(F)cc2
• 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: 6.0426 ± 0.001 Å
• b: 12.222 ± 0.002 Å
• c: 15.374 ± 0.003 Å
• α: 78.111 ± 0.002°
• β: 79.431 ± 0.002°
• γ: 87.801 ± 0.002°
• Cell volume: 1092.2 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1311
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1383
• Weighted residual factors for all reflections included in the refinement: 0.1826
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No