Information card for entry 1547025

Structure parameters

• Formula: C23 H21 F N2 O2 S
• Calculated formula: C23 H21 F N2 O2 S
• SMILES: C\1(=N/S(=O)(=O)c2ccc(cc2)C)C(c2c(cccc2)N1C)(c1ccc(cc1)C)F
• 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: 8.5856 ± 0.0005 Å
• b: 26.6604 ± 0.0015 Å
• c: 9.0241 ± 0.0006 Å
• α: 90°
• β: 98.396 ± 0.002°
• γ: 90°
• Cell volume: 2043.4 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1244
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No