Information card for entry 7153165

Structure parameters

• Formula: C23 H19 N2 O2 S2
• Calculated formula: C22 H19 N O2 S2
• SMILES: S(c1ccc(OC)cc1)c1c(Sc2ccc(OC)cc2)c2c([nH]1)cccc2
• Title of publication: Metal free sulfenylation and bis-sulfenylation of indoles: persulfate mediated synthesis.
• Authors of publication: Prasad, Ch Durga; Kumar, Shailesh; Sattar, Moh; Adhikary, Amit; Kumar, Sangit
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 46
• Pages of publication: 8036 - 8040
• a: 7.5669 ± 0.0004 Å
• b: 10.6356 ± 0.0005 Å
• c: 24.4275 ± 0.0012 Å
• α: 90°
• β: 97.345 ± 0.002°
• γ: 90°
• Cell volume: 1949.76 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.1476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No