Information card for entry 7114064

Structure parameters

• Chemical name: 2-Oxoazonane-1-carboxylic acid benzyl ester
• Formula: C16 H21 N O3
• Calculated formula: C16 H21 N O3
• SMILES: O=C1N(CCCCCCC1)C(=O)OCc1ccccc1
• 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: 8.2108 ± 0.0013 Å
• b: 12.2287 ± 0.0015 Å
• c: 7.602 ± 0.002 Å
• α: 96.6 ± 0.014°
• β: 99.012 ± 0.015°
• γ: 103.634 ± 0.011°
• Cell volume: 723.4 ± 0.2 ų
• Cell temperature: 230 ± 2 K
• Ambient diffraction temperature: 230 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for all reflections: 0.2064
• Weighted residual factors for significantly intense reflections: 0.1907
• Goodness-of-fit parameter for all reflections: 2.864
• Goodness-of-fit parameter for significantly intense reflections: 2.896
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No