Information card for entry 2004304

Structure parameters

• Common name: 5-bromoacetilmutilin
• Chemical name: S-(3aα,4β,5α,6α,8β,9α,9αβ,10S*]-5-bromoacetate-6-ethenyloctahydro-5,8- dihydroxy-4,6,9,10-tetramethyl-3a,9-propano-3aH-cyclopentacycloocten-1(4H)-one
• Formula: C22 H33 Br O4
• Calculated formula: C22 H33 Br O4
• SMILES: BrCC(=O)O[C@H]1[C@@H]([C@]23CCC(=O)[C@H]2[C@]([C@H](O)C[C@@]1(C)C=C)([C@@H](CC3)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: 9.32 ± 0.001 Å
• b: 11.251 ± 0.001 Å
• c: 10.671 ± 0.001 Å
• α: 90°
• β: 109.266 ± 0.008°
• γ: 90°
• Cell volume: 1056.29 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for all reflections: 0.0912
• Weighted residual factors for significantly intense reflections: 0.0776
• Goodness-of-fit parameter for significantly intense reflections: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No