Information card for entry 4035640

Structure parameters

• Formula: C24 H20 F N3 O4 S
• Calculated formula: C24 H20 F N3 O4 S
• SMILES: S(=O)(=O)(Nc1n(C(=O)OC)c(nc1c1ccccc1)c1ccc(F)cc1)c1ccc(cc1)C
• Title of publication: Rh(II)-Catalyzed Transannulation of 1,2,4-Oxadiazole Derivatives with 1-Sulfonyl-1,2,3-triazoles: Regioselective Synthesis of 5-Sulfonamidoimidazoles.
• Authors of publication: Strelnikova, Julia O.; Rostovskii, Nikolai V.; Starova, Galina L.; Khlebnikov, Alexander F.; Novikov, Mikhail S.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 18
• Pages of publication: 11232 - 11244
• a: 5.6211 ± 0.0005 Å
• b: 10.32 ± 0.0013 Å
• c: 36.416 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2112.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1252
• Residual factor for significantly intense reflections: 0.0883
• Weighted residual factors for significantly intense reflections: 0.1595
• Weighted residual factors for all reflections included in the refinement: 0.1819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No