Information card for entry 1505221

Structure parameters

• Common name: Wyeth CL-118,773 [ L-24525-179-8 ]
• Chemical name: 21-Hydroxyoligomycin A Bis(Chloroform) Tris(Methanol) Solvate
• Formula: C50 H88 Cl6 O15
• Calculated formula: C50 H88 Cl6 O15
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.CC[C@H]1/C=C/C=C/C[C@@H](C)[C@H](O)[C@@](C)(O)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@H]([C@@H]([C@H](/C=C/C(=O)O[C@@H]2[C@@H]([C@H](C[C@H]1O)O[C@]1(CC[C@@H]([C@@H](O1)C[C@H](O)C)C)[C@H]2C)C)C)O)C.OC.OC.OC
• Title of publication: Structure and absolute stereochemistry of 21-hydroxyoligomycin A.
• Authors of publication: Wagenaar, Melissa M.; Williamson, R. Thomas; Ho, Douglas M.; Carter, Guy T.
• Journal of publication: Journal of natural products
• Year of publication: 2007
• Journal volume: 70
• Journal issue: 3
• Pages of publication: 367 - 371
• a: 10.0874 ± 0.0002 Å
• b: 12.5229 ± 0.0002 Å
• c: 13.6632 ± 0.0002 Å
• α: 65.648 ± 0.001°
• β: 88.15 ± 0.001°
• γ: 86.102 ± 0.001°
• Cell volume: 1568.77 ± 0.05 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0807
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for all reflections: 0.1738
• Weighted residual factors for all reflections included in the refinement: 0.1539
• Goodness-of-fit parameter for all reflections: 1.034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No