Information card for entry 7112728

Structure parameters

• Formula: C25 H24 N2 O5 S2
• Calculated formula: C25 H24 N2 O5 S2
• SMILES: c1(cc2c(cc(c(c2)C)C(=O)c2ccccc2)n1S(=O)(=O)C)c1cc(ccc1NS(=O)(=O)C)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: 8.2712 ± 0.0004 Å
• b: 12.0103 ± 0.0006 Å
• c: 13.3107 ± 0.0006 Å
• α: 98.59 ± 0.004°
• β: 91.371 ± 0.004°
• γ: 108.406 ± 0.004°
• Cell volume: 1237 ± 0.11 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: 0.0531
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No