Information card for entry 7157650

Structure parameters

• Formula: C19 H23 F2 N3 O4 S2
• Calculated formula: C19 H23 F2 N3 O4 S2
• SMILES: S(=O)(=O)(N1CN(CN(S(=O)(=O)c2ccc(F)cc2)C1)C(C)(C)C)c1ccc(F)cc1
• Title of publication: Raise the anchor! Synthesis, X-ray and NMR characterization of 1,3,5-triazinanes with an axial tert-butyl group.
• Authors of publication: Kletskov, Alexey V.; Zatykina, Anastasya D.; Grudova, Mariya V.; Sinelshchikova, Anna A.; Grigoriev, Mikhail S.; Zaytsev, Vladimir P.; Gil, Diego M.; Novikov, Roman A.; Zubkov, Fedor I.; Frontera, Antonio
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 41
• Pages of publication: 8386 - 8394
• a: 15.0587 ± 0.0011 Å
• b: 11.9394 ± 0.0009 Å
• c: 11.6556 ± 0.0008 Å
• α: 90°
• β: 90.844 ± 0.004°
• γ: 90°
• Cell volume: 2095.4 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No