Information card for entry 7153166

Structure parameters

• Formula: C14 H12 N2 O2 S
• Calculated formula: C15 H13 N2 O2 S
• SMILES: S(c1ccc(C)cc1)c1c[nH]c2c1cc(N(=O)=O)cc2
• 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: 20.173 ± 0.006 Å
• b: 51.635 ± 0.014 Å
• c: 5.5236 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5754 ± 3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.2406
• Residual factor for significantly intense reflections: 0.0752
• Weighted residual factors for significantly intense reflections: 0.1652
• Weighted residual factors for all reflections included in the refinement: 0.2192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No