Information card for entry 1507548

Structure parameters

• Formula: C17 H27 N O3
• Calculated formula: C17.005 H27 N O3
• SMILES: C1(C=CCCCC=CC1)OC(=O)N1C(C)(C)OCC1(C)C
• Title of publication: Asymmetric Synthesis of a (2Z,7E)-Cyclononadiene by an Intramolecular Cycloalkylation and Insight to Its Conformational Properties
• Authors of publication: Deiters, Alexander; Mück-Lichtenfeld, Christian; Fröhlich, Roland; Hoppe, Dieter
• Journal of publication: Organic Letters
• Year of publication: 2000
• Journal volume: 2
• Journal issue: 16
• Pages of publication: 2415
• a: 7.295 ± 0.002 Å
• b: 10.9 ± 0.002 Å
• c: 11.366 ± 0.002 Å
• α: 76.21 ± 0.02°
• β: 88.53 ± 0.02°
• γ: 76.68 ± 0.02°
• Cell volume: 853.7 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.1578
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1615
• Weighted residual factors for all reflections included in the refinement: 0.2058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No