Information card for entry 2006718

Structure parameters

• Chemical name: 6,6'-di-t-butylcarbonyloxy-2-phénylsulfonyl-4-méthylènecyclooctanone
• Formula: C25 H34 O7 S
• Calculated formula: C25 H34 O7 S
• SMILES: S(=O)(=O)(C1C(=O)CCC(CC(=C)C1)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1ccccc1
• 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: 9.678 ± 0.003 Å
• b: 11.042 ± 0.009 Å
• c: 13.668 ± 0.005 Å
• α: 66.2 ± 0.05°
• β: 74.26 ± 0.03°
• γ: 77.26 ± 0.04°
• Cell volume: 1276 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0457
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for all reflections: 0.1178
• Weighted residual factors for significantly intense reflections: 0.116
• Goodness-of-fit parameter for all reflections: 1.059
• Goodness-of-fit parameter for significantly intense reflections: 1.059
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No