Information card for entry 4115190

Structure parameters

• Chemical name: 3,5-diethynyl-N-(1-oxy-2,2,6,6-tetramethyl-piperidine-4-yl)-benzamide
• Formula: C20 H23 N2 O2
• Calculated formula: C20 H23 N2 O2
• SMILES: C1C(C)(C)[N](C(CC1NC(=O)c1cc(cc(c1)C#C)C#C)(C)C)=O
• Title of publication: Helical Pitch of m-Phenylene Ethynylene Foldamers by Double Spin Labeling
• Authors of publication: Kenji Matsuda; Matthew T. Stone; Jeffrey S. Moore
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 11836 - 11837
• a: 30.635 ± 0.004 Å
• b: 7.7786 ± 0.001 Å
• c: 30.476 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7262.4 ± 1.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1559
• Residual factor for significantly intense reflections: 0.0736
• Weighted residual factors for significantly intense reflections: 0.1632
• Weighted residual factors for all reflections included in the refinement: 0.1917
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No