Information card for entry 1574309

Structure parameters

• Formula: C9 H17 N O
• Calculated formula: C9 H17 N O
• SMILES: O=C(N1CCCC1)C(C)(C)C
• Title of publication: Quantification of the effects of n-π* interactions on the H-bonding properties of amide groups
• Authors of publication: Hanna, Fergal E.; Bond, Andrew D.; Hunter, Christopher A.
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 18
• Pages of publication: 7894 - 7901
• a: 6.0753 ± 0.0002 Å
• b: 19.1206 ± 0.0008 Å
• c: 8.3541 ± 0.0003 Å
• α: 90°
• β: 109.392 ± 0.002°
• γ: 90°
• Cell volume: 915.39 ± 0.06 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No