Information card for entry 1573594

Structure parameters

• Chemical name: '1-benzyl-4-phenyl-5-(phenylethynyl)-1H-isobenzofuro[4,5-d][1,2,3]triazole-6,8-dione'
• Formula: C29 H17 N3 O3
• Calculated formula: C29 H17 N3 O3
• SMILES: n1nc2c(c(c3c(c2n1Cc1ccccc1)C(=O)OC3=O)C#Cc1ccccc1)c1ccccc1
• Title of publication: Rapid (≤25 °C) cycloisomerization of anhydride-tethered triynes to benzynes - origin of a remarkable anhydride linker-induced rate enhancement.
• Authors of publication: Sneddon, Dorian S.; Kevorkian, Paul V.; Hoye, Thomas R.
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 6
• Pages of publication: 2898 - 2906
• a: 7.2038 ± 0.0005 Å
• b: 11.3027 ± 0.0007 Å
• c: 26.8583 ± 0.0017 Å
• α: 90°
• β: 92.223 ± 0.002°
• γ: 90°
• Cell volume: 2185.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0586
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No