Information card for entry 7156033

Structure parameters

• Formula: C23 H19 F N2 O3 S2
• Calculated formula: C23 H19 F N2 O3 S2
• SMILES: S(c1c2ccccc2n(c1N(S(=O)(=O)c1ccc(F)cc1)C(=O)C)C)c1ccccc1
• Title of publication: Convenient Synthesis of 2-Amino-3-(arylthio)indoles via Rh-Catalyzed Reaction of 3-Diazoindol-2-imines with Thioesters
• Authors of publication: Ma, Fanghui; Qian, Jing; Lu, Ping; Wang, Yanguang
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2017
• a: 14.9465 ± 0.0016 Å
• b: 9.956 ± 0.0008 Å
• c: 14.9447 ± 0.0012 Å
• α: 90°
• β: 105.076 ± 0.01°
• γ: 90°
• Cell volume: 2147.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 6
• 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: 0.058
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No