Information card for entry 1505828

Structure parameters

• Formula: C22 H30 O5 S
• Calculated formula: C22 H30 O5 S
• SMILES: S([C@@H]1[C@]2(OC)C([C@]3(OC2=O)CCC[C@H](OCOC)[C@@]13C)(C)C)c1ccccc1.S([C@H]1[C@@]2(OC)C([C@@]3(OC2=O)CCC[C@@H](OCOC)[C@]13C)(C)C)c1ccccc1
• Title of publication: Studies directed toward the synthesis of terreulactone A: rapid construction of the A, B, C rings.
• Authors of publication: Liu, Haibo; Siegel, Dionicio R.; Danishefsky, Samuel J.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 3
• Pages of publication: 423 - 425
• a: 10.055 ± 0.002 Å
• b: 14.345 ± 0.003 Å
• c: 15.008 ± 0.003 Å
• α: 90°
• β: 102.79 ± 0.03°
• γ: 90°
• Cell volume: 2111 ± 0.8 ų
• Cell temperature: 106 ± 2 K
• Ambient diffraction temperature: 106 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1066
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No