Information card for entry 7115987

Structure parameters

• Formula: C15 H13 N3 O2 S
• Calculated formula: C15 H13 N3 O2 S
• SMILES: S(=O)(=O)(N=Nc1[nH]c2c(c1C)cccc2)c1ccccc1
• Title of publication: Selective sulfonylation and diazotization of indoles
• Authors of publication: Jiang-Kai Qiu; Wen-Juan Hao; De-Cai Wang; Ping Wei; Jun Sun; Bo Jiang; Shu-Jiang Tu
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 14782
• a: 7.1 ± 0.0008 Å
• b: 9.2299 ± 0.0011 Å
• c: 12.3601 ± 0.0013 Å
• α: 94.18 ± 0.001°
• β: 104.161 ± 0.002°
• γ: 111.952 ± 0.003°
• Cell volume: 716.16 ± 0.14 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: 0.2827
• Residual factor for significantly intense reflections: 0.1337
• Weighted residual factors for significantly intense reflections: 0.3089
• Weighted residual factors for all reflections included in the refinement: 0.3498
• 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