Information card for entry 4515550

Structure parameters

• Formula: C27 H22 N2 O3 S
• Calculated formula: C27 H22 N2 O3 S
• SMILES: c1(ccc(C)cc1)S(=O)(=O)N(C)C1=C(c2c3ccccc3ccc2)Oc2c(C=N1)cccc2
• 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: 33.95 ± 0.005 Å
• b: 8.4972 ± 0.0012 Å
• c: 7.9321 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2288.3 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No