Information card for entry 1547027

Structure parameters

• Formula: C16 H14 N2 O3 S
• Calculated formula: C16 H14 N2 O3 S
• SMILES: S(=O)(=O)(/N=C1/N(c2ccccc2C1=O)C)c1ccc(cc1)C
• Title of publication: Preparation of 2-Amino-3-arylindoles via Pd-Catalyzed Coupling between 3-Diazoindolin-2-imines and Arylboronic Acids as well as Their Extension to 3-Aryl-3-fluoroindolin-2-imines.
• Authors of publication: Ding, Hualong; Bai, Songlin; Lu, Ping; Wang, Yanguang
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 17
• Pages of publication: 4604 - 4607
• a: 6.8692 ± 0.0007 Å
• b: 7.4511 ± 0.0009 Å
• c: 15.6394 ± 0.0018 Å
• α: 85.058 ± 0.009°
• β: 80.243 ± 0.009°
• γ: 68.404 ± 0.01°
• Cell volume: 733.27 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1054
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1627
• Weighted residual factors for all reflections included in the refinement: 0.1969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No