Information card for entry 7063001

Structure parameters

• Formula: C19 H14 I N3 O2
• Calculated formula: C19 H14 I N3 O2
• SMILES: Ic1nnn(c1C#Cc1ccc(OC)cc1)c1ccc(cc1)C(=O)C
• Title of publication: Cu-catalyzed cycloaddition of aryl azides to 1-iodobuta-1,3-diynes: an experimental and quantum chemical study of unusual regiochemistry
• Authors of publication: Govdi, Anastasia I.; Danilkina, Natalia A.; Shtyrov, Andrey A.; Ryazantsev, Mikhail N.; Kim, Mia D.; Kryukova, Mariya A.; Balova, Irina A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 11
• Pages of publication: 4831 - 4845
• a: 10.4089 ± 0.0001 Å
• b: 8.4862 ± 0.0001 Å
• c: 19.6955 ± 0.0003 Å
• α: 90°
• β: 97.805 ± 0.001°
• γ: 90°
• Cell volume: 1723.63 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0249
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.0652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No