Information card for entry 4515549

Structure parameters

• Formula: C23 H19 Cl N2 O3 S
• Calculated formula: C23 H19 Cl N2 O3 S
• SMILES: Clc1ccc(C(N(S(=O)(=O)c2ccc(C)cc2)C)=C2N=Cc3ccccc3O2)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: 7.0746 ± 0.0006 Å
• b: 19.195 ± 0.002 Å
• c: 15.3264 ± 0.0014 Å
• α: 90°
• β: 100.918 ± 0.003°
• γ: 90°
• Cell volume: 2043.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.048
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No