Information card for entry 1513425

Structure parameters

• Formula: C25 H22 N2 O2 S
• Calculated formula: C25 H22 N2 O2 S
• SMILES: S(=O)(=O)(/N=C1\N(c2c([C@]31[C@H]1[C@@H]3c3c(C1)cccc3)cccc2)C)c1ccc(cc1)C.S(=O)(=O)(/N=C1\N(c2c([C@@]31[C@@H]1[C@H]3c3c(C1)cccc3)cccc2)C)c1ccc(cc1)C
• 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: 11.4322 ± 0.0007 Å
• b: 22.0069 ± 0.0012 Å
• c: 8.2441 ± 0.0005 Å
• α: 90°
• β: 98.244 ± 0.007°
• γ: 90°
• Cell volume: 2052.7 ± 0.2 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: 0.0878
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No