Information card for entry 2006717

Structure parameters

• Chemical name: 6,6'-di-t-butylcarbonyloxy-2-carbométhoxy-4-méthylènecyclooctanone.
• Formula: C21 H32 O7
• Calculated formula: C21 H32 O7
• SMILES: O=C1C(CC(=C)CC(CC1)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC
• Title of publication: Deux Composés Trisubstitués de la 4-Méthylènecyclooctanone
• Authors of publication: Ginderow, Daria; Louis Fensterbank; Catherine Jorand-Lebrun; Max Malacria
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 11
• Pages of publication: 1661 - 1665
• a: 6.398 ± 0.002 Å
• b: 23.965 ± 0.001 Å
• c: 14.687 ± 0.005 Å
• α: 90°
• β: 95.3 ± 0.03°
• γ: 90°
• Cell volume: 2242.3 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for all reflections: 0.1175
• Weighted residual factors for significantly intense reflections: 0.1128
• Goodness-of-fit parameter for all reflections: 1.027
• Goodness-of-fit parameter for significantly intense reflections: 1.043
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No