Information card for entry 1505495

Structure parameters

• Formula: C16 H24 Br N O5 S
• Calculated formula: C16 H24 Br N O5 S
• SMILES: Brc1ccc(S(=O)(=O)N2C[C@@](O[C@H](C2)COCC)(OCC)C)cc1.Brc1ccc(S(=O)(=O)N2C[C@](O[C@@H](C2)COCC)(OCC)C)cc1
• 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: 7.163 ± 0.004 Å
• b: 8.579 ± 0.005 Å
• c: 15.981 ± 0.009 Å
• α: 83.494 ± 0.009°
• β: 85.812 ± 0.01°
• γ: 84.49 ± 0.009°
• Cell volume: 969.3 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1451
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1493
• Weighted residual factors for all reflections included in the refinement: 0.1809
• Goodness-of-fit parameter for all reflections included in the refinement: 0.856
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No