Information card for entry 7134357

Structure parameters

• Chemical name: 2,2,2-trichloro-N-(15-methylene-7-azadispiro[5.1.58.26]pentadecan-14-yl) acetamide-7-N-oxyl
• Formula: C17 H24 Cl3 N2 O2
• Calculated formula: C17 H24 Cl3 N2 O2
• Title of publication: Sigmatropic rearrangement enables access to a highly stable spirocyclic nitroxide for protein spin labelling
• Authors of publication: Sowiński, Mateusz P.; Mocanu, Elena M.; Ruskin-Dodd, Hannah; McKay, Aidan P.; Cordes, David B.; Lovett, Janet E.; Haugland-Grange, Marius
• Journal of publication: Chemical Communications
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 37
• Pages of publication: 6755 - 6758
• a: 12.68805 ± 0.00019 Å
• b: 14.41773 ± 0.00019 Å
• c: 10.39362 ± 0.00016 Å
• α: 90°
• β: 102.513 ± 0.0015°
• γ: 90°
• Cell volume: 1856.17 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0404
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No