Information card for entry 7114062

Structure parameters

• Chemical name: 1-Isobutyrylazonan-2-one
• Formula: C12 H21 N O2
• Calculated formula: C12 H21 N O2
• SMILES: O=C1N(CCCCCCC1)C(=O)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: 10.068 ± 0.004 Å
• b: 23.305 ± 0.002 Å
• c: 5.1428 ± 0.0013 Å
• α: 90°
• β: 91.86 ± 0.03°
• γ: 90°
• Cell volume: 1206 ± 0.6 ų
• Cell temperature: 230 ± 2 K
• Ambient diffraction temperature: 230 ± 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: 0.0503
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for all reflections: 0.1776
• Weighted residual factors for significantly intense reflections: 0.174
• Goodness-of-fit parameter for all reflections: 2.004
• Goodness-of-fit parameter for significantly intense reflections: 2.074
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No