Information card for entry 7112736

Structure parameters

• Formula: C10 H14 O3
• Calculated formula: C10 H14 O3
• SMILES: O1C(=O)CCCC[C@]1(C)[C@@H](O)C#C.O1C(=O)CCCC[C@@]1(C)[C@H](O)C#C
• Title of publication: Design, synthesis and initial biological evaluation of a novel pladienolide analog scaffold.
• Authors of publication: Gundluru, Mahesh Kumar; Pourpak, Alan; Cui, Xiaoli; Morris, Stephan W.; Webb, Thomas R.
• Journal of publication: MedChemComm
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 9
• Pages of publication: 904 - 908
• a: 9.4612 ± 0.0005 Å
• b: 13.0067 ± 0.0006 Å
• c: 14.8753 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1830.54 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0284
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No