Information card for entry 1517933

Structure parameters

• Formula: C17 H16 N4 O2 S
• Calculated formula: C17 H16 N4 O2 S
• SMILES: S(=O)(=O)(N=C1N(c2c(cccc2C)C1=N#N)C)c1ccc(cc1)C
• Title of publication: Preparation of 3-Diazoindolin-2-imines via Cascade Reaction between Indoles and Sulfonylazides and Their Extensions to 2,3-Diaminoindoles and Imidazo[4,5-b]indoles.
• Authors of publication: Sheng, Guorong; Huang, Kai; Chi, Zhihao; Ding, Hualong; Xing, Yanpeng; Lu, Ping; Wang, Yanguang
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 19
• Pages of publication: 5096 - 5099
• a: 24.442 ± 0.002 Å
• b: 18.0516 ± 0.0014 Å
• c: 14.9991 ± 0.0011 Å
• α: 90°
• β: 95.86 ± 0.008°
• γ: 90°
• Cell volume: 6583.3 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1034
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1554
• 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