Information card for entry 1513424

Structure parameters

• Formula: C29 H25 N3 O2 S
• Calculated formula: C29 H25 N3 O2 S
• SMILES: Cn1c(NS(=O)(=O)c2ccc3c(c2)cccc3)c(c2c1cccc2)c1c(C)c2c(n1C)cccc2
• Title of publication: Preparation of Triazoloindoles via Tandem Copper Catalysis and Their Utility as α-Imino Rhodium Carbene Precursors.
• Authors of publication: Xing, Yanpeng; Sheng, Guorong; Wang, Jing; Lu, Ping; Wang, Yanguang
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 4
• Pages of publication: 1244 - 1247
• a: 12.2997 ± 0.0005 Å
• b: 13.4444 ± 0.0005 Å
• c: 15.1233 ± 0.0007 Å
• α: 90°
• β: 103.646 ± 0.004°
• γ: 90°
• Cell volume: 2430.23 ± 0.18 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: 0.0766
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No