Information card for entry 7114063

Structure parameters

• Chemical name: 1-(2,2-Dimethylpropionyl)azonan-2-one
• Formula: C13 H23 N O2
• Calculated formula: C13 H23 N O2
• SMILES: O=C1N(CCCCCCC1)C(=O)C(C)(C)C
• Title of publication: N-Substituent effect on the cis???trans geometry of nine-membered lactams
• Authors of publication: Yamada, Shinji; Homma, Akie
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 22
• Pages of publication: 2656
• a: 10.462 ± 0.002 Å
• b: 22.892 ± 0.005 Å
• c: 5.5006 ± 0.0009 Å
• α: 90°
• β: 94.201 ± 0.014°
• γ: 90°
• Cell volume: 1313.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0498
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for all reflections: 0.1849
• Weighted residual factors for significantly intense reflections: 0.1698
• Goodness-of-fit parameter for all reflections: 1.525
• Goodness-of-fit parameter for significantly intense reflections: 1.559
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No