Information card for entry 7120758

Structure parameters

• Formula: C24 H21 F N2 O S
• Calculated formula: C24 H21 F N2 O S
• SMILES: S(c1c2c(n(cc2/C(=N/OC)C)Cc2ccccc2)ccc1F)c1ccccc1
• Title of publication: Regiocontrolled Direct C4 and C2-Methyl Thiolation of Indoles under Rhodium Catalyzed Mild Conditions
• Authors of publication: Maity, Saurabh; Karmakar, Ujjwal; Samanta, Rajarshi
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 11.035 ± 0.005 Å
• b: 5.298 ± 0.005 Å
• c: 35.455 ± 0.005 Å
• α: 90 ± 0.005°
• β: 95.937 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2062 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1529
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.158
• Goodness-of-fit parameter for all reflections included in the refinement: 0.932
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No