Information card for entry 7112727

Structure parameters

• Formula: C18 H14 F6 N2 O4 S2
• Calculated formula: C18 H14 F6 N2 O4 S2
• SMILES: S(=O)(=O)(n1c(c2cc(ccc2NS(=O)(=O)C)C(F)(F)F)cc2c1ccc(c2)C(F)(F)F)C
• Title of publication: A new route to indoles via in situ desilylation‒Sonogashira strategy: identification of novel small molecules as potential anti-tuberculosis agents
• Authors of publication: Nakhi, Ali; Prasad, Bagineni; Reddy, Uppender; Rao, Raja Mohan; Sandra, Sandhya; Kapavarapu, Ravikumar; Rambabu, D.; Rama Krishna, G.; Reddy, C. Malla; Ravada, Kishore; Misra, Parimal; Iqbal, Javed; Pal, Manojit
• Journal of publication: MedChemComm
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 10
• Pages of publication: 1006
• a: 9.917 ± 0.005 Å
• b: 14.232 ± 0.007 Å
• c: 14.838 ± 0.007 Å
• α: 90°
• β: 94.095 ± 0.011°
• γ: 90°
• Cell volume: 2088.9 ± 1.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.1284
• Residual factor for significantly intense reflections: 0.0918
• Weighted residual factors for significantly intense reflections: 0.2359
• Weighted residual factors for all reflections included in the refinement: 0.272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.357
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No