Information card for entry 4033256

Structure parameters

• Formula: C27 H25 Br N2 O4 S
• Calculated formula: C27 H25 Br N2 O4 S
• SMILES: Brc1ccc(cc1)C1=CCN(S(=O)(=O)c2ccc(cc2)C)CC1C(=O)c1ccccc1NC(=O)C
• Title of publication: Gold(I)-Catalyzed Cyclization/Carbonylation Cascade Reaction of 1,6-Diynes: An Access to β,γ-Unsaturated Ketones.
• Authors of publication: Bao, Ming; Lu, Wei; Cai, Yanping; Qiu, Lihua; Xu, Xinfang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 24
• Pages of publication: 13386 - 13395
• a: 6.8905 ± 0.0004 Å
• b: 22.4857 ± 0.0012 Å
• c: 16.6825 ± 0.0008 Å
• α: 90°
• β: 93.375 ± 0.002°
• γ: 90°
• Cell volume: 2580.3 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• 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: 0.1067
• Residual factor for significantly intense reflections: 0.0761
• Weighted residual factors for significantly intense reflections: 0.1309
• Weighted residual factors for all reflections included in the refinement: 0.1411
• Goodness-of-fit parameter for all reflections included in the refinement: 1.206
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No