Information card for entry 4034033

Structure parameters

• Formula: C17 H9 F5 N2 O4 S
• Calculated formula: C17 H9 F5 N2 O4 S
• SMILES: O=S(=O)(Nc1c2ncccc2c(cc1)C(=O)OC)c1c(c(F)c(F)c(F)c1F)F
• Title of publication: Visible Light-Promoted Photocatalytic C-5 Carboxylation of 8-Aminoquinoline Amides and Sulfonamides via a Single Electron Transfer Pathway.
• Authors of publication: Sen, Chiranjit; Sahoo, Tapan; Singh, Harshvardhan; Suresh, Eringathodi; Ghosh, Subhash Chandra
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 16
• Pages of publication: 9869 - 9896
• a: 16.1706 ± 0.0015 Å
• b: 12.591 ± 0.001 Å
• c: 17.2521 ± 0.0014 Å
• α: 90°
• β: 107.106 ± 0.002°
• γ: 90°
• Cell volume: 3357.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No