Information card for entry 7130542

Structure parameters

• Formula: C13 H17 N O2
• Calculated formula: C13 H17 N O2
• SMILES: O(N1C(c2c(cccc2)C1(C)C)(C)C)C=O
• Title of publication: Reactions of Sulfoxides with Reactive Oxygen Species to Reveal the Radical Chemistry of Pollution-Derived Particulate Matter
• Authors of publication: Soltau, Carl P.; Brown, Zachary; Brock, Aidan J.; Martyn, Alexander P.; Blinco, James P.; Miljevic, Branka; McMurtrie, John C.; Bottle, Steven E.
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 11.509 ± 0.002 Å
• b: 14.815 ± 0.003 Å
• c: 7.056 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1203.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.7108 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No