Information card for entry 1505494

Structure parameters

• Formula: C13 H17 N O4 S
• Calculated formula: C13 H17 N O4 S
• SMILES: S(=O)(=O)(N1C[C@]2(O[C@H](CO2)C1)C)c1ccc(cc1)C.S(=O)(=O)(N1C[C@@]2(O[C@@H](CO2)C1)C)c1ccc(cc1)C
• Title of publication: Gold(I)-catalyzed cascade cyclization reaction: highly regio- and diastereoselective intermolecular addition of water and alcohols to epoxy alkynes.
• Authors of publication: Dai, Lun-Zhi; Qi, Ming-Juan; Shi, Yong-Ling; Liu, Xu-Guang; Shi, Min
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 16
• Pages of publication: 3191 - 3194
• a: 8.0917 ± 0.0008 Å
• b: 8.5743 ± 0.0008 Å
• c: 19.9195 ± 0.0019 Å
• α: 90°
• β: 94.195 ± 0.002°
• γ: 90°
• Cell volume: 1378.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0651
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No