Information card for entry 4515548

Structure parameters

• Formula: C15 H14 N2 O3
• Calculated formula: C15 H14 N2 O3
• SMILES: C1(=O)N(CCO1)C(C1CC1)=C1Oc2c(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: 8.085 ± 0.0004 Å
• b: 16.9819 ± 0.0009 Å
• c: 10.0705 ± 0.0005 Å
• α: 90°
• β: 110.13 ± 0.001°
• γ: 90°
• Cell volume: 1298.2 ± 0.11 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• 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: 0.0412
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No