Information card for entry 4035639

Structure parameters

• Formula: C24 H25 N3 O3 S
• Calculated formula: C24 H25 N3 O3 S
• SMILES: S(=O)(=O)(Nc1n(c(nc1c1ccccc1)c1ccccc1)C)c1ccc(cc1)C.OC
• 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: 8.9612 ± 0.001 Å
• b: 10.0158 ± 0.0006 Å
• c: 12.9123 ± 0.0009 Å
• α: 86.048 ± 0.005°
• β: 82.551 ± 0.007°
• γ: 75.919 ± 0.007°
• Cell volume: 1113.77 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0689
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No