Information card for entry 4515552

Structure parameters

• Formula: C28 H28 N2 O3 S
• Calculated formula: C28 H28 N2 O3 S
• SMILES: S(=O)(=O)(N(C(/C=C/c1ccccc1)=C1Oc2c(cccc2)C=N1)CCCC)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: 33.457 ± 0.006 Å
• b: 7.1395 ± 0.0012 Å
• c: 20.377 ± 0.004 Å
• α: 90°
• β: 103.524 ± 0.005°
• γ: 90°
• Cell volume: 4732.4 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0804
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No