Information card for entry 2221197

Structure parameters

• Common name: 4-ethynyl-2,2,6,6-tetramethyl-1-oxyl-3,4-dehydropiperidine
• Chemical name: 4-Ethynyl-2,2,6,6-tetramethyl-1,2,5,6-tetrahydropyridine <i>N</i>-oxide
• Formula: C11 H16 N O
• Calculated formula: C11 H16 N O
• SMILES: O=[N]1C(C=C(CC1(C)C)C#C)(C)C
• Title of publication: 4-Ethynyl-2,2,6,6-tetramethyl-1,2,5,6-tetrahydropyridine <i>N</i>-oxide
• Authors of publication: Bats, Jan W.; Frolow, Olga; Engels, Joachim W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o529
• a: 6.0996 ± 0.0009 Å
• b: 20.8 ± 0.003 Å
• c: 8.3662 ± 0.0013 Å
• α: 90°
• β: 97.434 ± 0.01°
• γ: 90°
• Cell volume: 1052.5 ± 0.3 ų
• Cell temperature: 167 ± 2 K
• Ambient diffraction temperature: 167 ± 2 K
• Number of distinct elements: 4
• 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: 0.0471
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes