Information card for entry 1517932

Structure parameters

• Formula: C16 H15 N3 O4 S
• Calculated formula: C16 H15 N3 O4 S
• SMILES: S(=O)(=O)(/N=C1/N(c2c(C1C)cccc2)C)c1ccc(N(=O)=O)cc1
• 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: 10.501 ± 0.002 Å
• b: 10.7195 ± 0.0015 Å
• c: 15.234 ± 0.003 Å
• α: 90°
• β: 110.08 ± 0.02°
• γ: 90°
• Cell volume: 1610.6 ± 0.5 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: 0.1734
• Residual factor for significantly intense reflections: 0.1435
• Weighted residual factors for significantly intense reflections: 0.3836
• Weighted residual factors for all reflections included in the refinement: 0.4056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.491
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No