Information card for entry 4033831

Structure parameters

• Formula: C18 H16 Cl I N4 O2
• Calculated formula: C18 H16 Cl I N4 O2
• SMILES: Ic1ccccc1C(=O)N(C(c1ccc(Cl)cc1)(CN=N#N)C)C(=O)C
• Title of publication: Visible Light-Driven Azidation/Difunctionalization of Vinyl Arenes with Azidobenziodoxole under Copper Catalysis.
• Authors of publication: Wu, Danhua; Cui, Shuang-Shuang; Lin, Yajun; Li, Lin; Yu, Wei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 17
• Pages of publication: 10978 - 10989
• a: 11.1529 ± 0.0009 Å
• b: 7.5017 ± 0.0004 Å
• c: 23.3606 ± 0.0014 Å
• α: 90°
• β: 103.719 ± 0.006°
• γ: 90°
• Cell volume: 1898.7 ± 0.2 ų
• Cell temperature: 272 ± 3 K
• Ambient diffraction temperature: 272 ± 3 K
• Number of distinct elements: 6
• 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: 0.0777
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No