Information card for entry 1508662

Structure parameters

• Formula: C29 H31 N O5 S
• Calculated formula: C29 H31 N O5 S
• SMILES: S(=O)(=O)(N1[C@@H](OCCCC)[C@@H](C(=Cc2c1cccc2)c1ccccc1)C(=O)OC)c1ccc(cc1)C.S(=O)(=O)(N1[C@H](OCCCC)[C@H](C(=Cc2c1cccc2)c1ccccc1)C(=O)OC)c1ccc(cc1)C
• 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: 27.97 ± 0.002 Å
• b: 10.9798 ± 0.0008 Å
• c: 18.1836 ± 0.0014 Å
• α: 90°
• β: 109.909 ± 0.001°
• γ: 90°
• Cell volume: 5250.5 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0694
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1484
• Weighted residual factors for all reflections included in the refinement: 0.1601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No