Information card for entry 7243545

Structure parameters

• Formula: C21 H16 Cl N3 O3 S
• Calculated formula: C21 H16 Cl N3 O3 S
• SMILES: S(=O)(=O)(c1nnn(c1c1ccc(Cl)cc1)c1cc(OC)ccc1)c1ccccc1
• Title of publication: Visible-light-promoted three-component cycloaddition reaction: synthesis of 4-functionalized 1,5-disubstituted 1,2,3-triazoles
• Authors of publication: Kumar, Navaneet; Bhadoria, Deepak; Kumar, Atul
• Journal of publication: Green Chemistry
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 20
• Pages of publication: 7987 - 7995
• a: 8.3414 ± 0.0008 Å
• b: 10.8615 ± 0.0011 Å
• c: 11.6407 ± 0.0012 Å
• α: 69.332 ± 0.003°
• β: 87.543 ± 0.003°
• γ: 76.539 ± 0.003°
• Cell volume: 958.77 ± 0.17 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 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: 0.0411
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No