Information card for entry 2004302

Structure parameters

• Common name: mutilin
• Chemical name: [3aS-(3aα,4β,5α,6α,8β,9α,9αβ,10S*]-6-ethenyloctahydro-5,8- dihydroxy- 4,6,9,10-tetramethyl-3a,9-propano-3aH-cyclopentacycloocten-1(4H)-one
• Formula: C20 H32 O3
• Calculated formula: C20 H32 O3
• SMILES: O=C1CC[C@@]23[C@H]([C@H](O)[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: 9.816 ± 0.001 Å
• b: 12.422 ± 0.001 Å
• c: 15.234 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1857.5 ± 0.3 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: 0.0714
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for all reflections: 0.1166
• Weighted residual factors for significantly intense reflections: 0.1043
• Goodness-of-fit parameter for all reflections: 1.032
• Goodness-of-fit parameter for significantly intense reflections: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No