Information card for entry 2239875

Structure parameters

• Common name: 4-(prop-2-ynyloxy)-TEMPO
• Chemical name: 4-(Prop-2-ynyloxy)-2,2,6,6-tetramethylpiperidin-1-oxyl
• Formula: C12 H20 N O2
• Calculated formula: C12 H20 N O2
• SMILES: O=[N]1C(C)(C)CC(CC1(C)C)OCC#C
• Title of publication: Crystal structure of 4-(prop-2-ynyloxy)-2,2,6,6-tetramethylpiperidin-1-oxyl
• Authors of publication: Goswami, Shailesh K.; Hanton, Lyall R.; McAdam, C. John; Moratti, Stephen C.; Simpson, Jim
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: 130 - 133
• a: 7.94506 ± 0.00013 Å
• b: 10.17919 ± 0.00016 Å
• c: 14.8052 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1197.36 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0485
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes