Information card for entry 4515551

Structure parameters

• Formula: C26 H24 N2 O5 S
• Calculated formula: C26 H24 N2 O5 S
• SMILES: S(=O)(=O)(N(C(c1ccc(C(=O)OCC)cc1)=C1N=Cc2c(O1)cccc2)C)c1ccc(C)cc1
• Title of publication: Gold-Catalyzed [5+2]- and [5+1]-Annulations between Ynamides and 1,2-Benzisoxazoles with Ligand-Controlled Chemoselectivity
• Authors of publication: Jadhav, Prakash D.; Lu, Xin; Liu, Rai-Shung
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 10
• Pages of publication: 9697
• a: 12.008 ± 0.002 Å
• b: 7.0368 ± 0.0013 Å
• c: 30.631 ± 0.006 Å
• α: 90°
• β: 92.288 ± 0.006°
• γ: 90°
• Cell volume: 2586.2 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1404
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.1479
• Weighted residual factors for all reflections included in the refinement: 0.1742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No