Information card for entry 7158360

Structure parameters

• Formula: C31 H23 Br N2 O5 S
• Calculated formula: C31 H23 Br N2 O5 S
• SMILES: Brc1ccc(C(=O)Nc2c(C(=O)C3=C(C(=O)N(C3)S(=O)(=O)c3ccc(cc3)C)c3ccccc3)cccc2)cc1
• Title of publication: Gold-catalyzed oxidative cyclization of amide-alkynes: access to functionalized γ-lactams.
• Authors of publication: Zheng, Yi; Zhang, Ting-Ting; Shen, Wen-Bo
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 44
• Pages of publication: 9688 - 9691
• a: 10.957 ± 0.0004 Å
• b: 29.1941 ± 0.001 Å
• c: 8.9667 ± 0.0003 Å
• α: 90°
• β: 101.076 ± 0.003°
• γ: 90°
• Cell volume: 2814.84 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0727
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No