Information card for entry 1508661

Structure parameters

• Formula: C20 H22 O4 S
• Calculated formula: C20 H22 O4 S
• SMILES: s1cccc1C1=Cc2ccccc2O[C@H](OCCCC)[C@H]1C(=O)OC.s1cccc1C1=Cc2ccccc2O[C@@H](OCCCC)[C@@H]1C(=O)OC
• Title of publication: Gold-catalyzed cyclizations of (o-alkynyl)phenoxyacrylates with external nucleophiles: regio- and stereoselective synthesis of functionalized benzo[b]oxepines.
• Authors of publication: Liu, Jun; Liu, Yuanhong
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 18
• Pages of publication: 4742 - 4745
• a: 11.455 ± 0.001 Å
• b: 9.7275 ± 0.0008 Å
• c: 16.9207 ± 0.0015 Å
• α: 90°
• β: 91.34 ± 0.002°
• γ: 90°
• Cell volume: 1884.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0767
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1549
• Weighted residual factors for all reflections included in the refinement: 0.1672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No