Information card for entry 7157651

Structure parameters

• Formula: C20 H23 Cl5 D N3 O4 S2
• Calculated formula: C20 H23 Cl5 D N3 O4 S2
• 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: 10.5857 ± 0.0003 Å
• b: 14.0014 ± 0.0004 Å
• c: 17.5197 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2596.68 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0286
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections included in the refinement: 0.0658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No