Information card for entry 2004303

Structure parameters

• Common name: 5-acetylmutilin
• Chemical name: [3aS-(3aα,4β,5α,6α,8β,9α,9αβ,10S*]-5-acetate-6-ethenyloctahydro-5,8- dihydroxy-4,6,9,10-tetramethyl-3a,9-propano-3aH-cyclopentacycloocten-1(4H)-one
• Formula: C22 H34 O4
• Calculated formula: C22 H34 O4
• SMILES: O=C1CC[C@@]23[C@H]([C@H](OC(=O)C)[C@](C[C@@H](O)[C@@]([C@H]12)([C@@H](CC3)C)C)(C)C=C)C
• Title of publication: Absolute Configuration of Mutilin, 5-Acetylmutilin and 5-Bromoacetylmutilin
• Authors of publication: Pilati, T.; Cravotto, G.; Palmisano, G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 12
• Pages of publication: 2676 - 2680
• a: 7.063 ± 0.001 Å
• b: 15.863 ± 0.002 Å
• c: 18.027 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2019.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for all reflections: 0.0994
• Weighted residual factors for significantly intense reflections: 0.0887
• Goodness-of-fit parameter for all reflections: 1.067
• Goodness-of-fit parameter for significantly intense reflections: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No