Information card for entry 4029508

Structure parameters

• Common name: ubsd01
• Formula: C25 H22 N2 O6 S
• Calculated formula: C25 H22 N2 O6 S
• SMILES: S(=O)(=O)(N1C(CC=C1COC(=O)c1ccc(N(=O)=O)cc1)c1ccccc1)c1ccc(cc1)C
• Title of publication: Gold(I)-Promoted Heterocyclization of Internal Alkynes: A Comparative Study of Direct Metallate 5-endo-dig Cyclization versus a Stepwise Cyclization.
• Authors of publication: French, Jonathan M.; Diver, Steven T.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 12
• Pages of publication: 5569 - 5585
• a: 10.1565 ± 0.0014 Å
• b: 10.4149 ± 0.0014 Å
• c: 11.8711 ± 0.0016 Å
• α: 96.047 ± 0.002°
• β: 110.545 ± 0.002°
• γ: 105.94 ± 0.002°
• Cell volume: 1101.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0928
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.1532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No