Information card for entry 1504730

Structure parameters

• Chemical name: acetic acid (E)-(3R,6R,7S,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo- oxacyclododec-4-en-6-yl ester (4)
• Formula: C15 H24 O6
• Calculated formula: C15 H24 O6
• SMILES: [C@]1(CC[C@@H](CC(=O)OC[C@@H](C=C[C@H]1OC(=O)C)C)O)(O)C
• Title of publication: Synthesis of the macrocyclic core of (-)-pladienolide B.
• Authors of publication: Skaanderup, Philip R.; Jensen, Thomas
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 13
• Pages of publication: 2821 - 2824
• a: 5.563 ± 0.002 Å
• b: 9.19 ± 0.002 Å
• c: 30.584 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1563.6 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0278
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.0679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No