Information card for entry 4033382

Structure parameters

• Formula: C22 H16 Br N O2 S
• Calculated formula: C22 H16 Br N O2 S
• SMILES: Brc1ccc(/N=C/C(=C/C=C/c2ccccc2)/OC(=O)c2sccc2)cc1
• Title of publication: Ligand-Effect in Gold(I)-Catalyzed Rautenstrauch Rearrangement: Regio- and Stereoselective Synthesis of Bicyclo[3.2.1]octa-3,6-dienes through Cyclodimerization of 1-Ethynyl-2-propenyl Esters.
• Authors of publication: Zhao, Jidong; Yang, Shuang; Xie, Xin; Li, Xiangdong; Liu, Yuanhong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 3
• Pages of publication: 1287 - 1297
• a: 9.3284 ± 0.0012 Å
• b: 9.7566 ± 0.0012 Å
• c: 11.8026 ± 0.0015 Å
• α: 74.214 ± 0.002°
• β: 73.175 ± 0.002°
• γ: 79.296 ± 0.002°
• Cell volume: 982.7 ± 0.2 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: 0.0569
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No