Information card for entry 7062994

Structure parameters

• Formula: C17 H11 Cl I N3 O
• Calculated formula: C17 H11 Cl I N3 O
• SMILES: Ic1n(nnc1C#Cc1ccc(Cl)cc1)c1ccc(OC)cc1
• 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: 7.21715 ± 0.00013 Å
• b: 7.40565 ± 0.00011 Å
• c: 15.40204 ± 0.00016 Å
• α: 82.061 ± 0.0011°
• β: 79.0302 ± 0.0012°
• γ: 89.6967 ± 0.0013°
• Cell volume: 800.23 ± 0.02 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No