Information card for entry 2244059

Structure parameters

• Chemical name: 5-[1-(Benzenesulfonyl)-1<i>H</i>-indol-3-yl]-2,1,3-benzoselenadiazole
• Formula: C20 H13 N3 O2 S Se
• Calculated formula: C20 H13 N3 O2 S Se
• SMILES: [se]1nc2cc(ccc2n1)c1cn(S(=O)(=O)c2ccccc2)c2c1cccc2
• Title of publication: Structural study of bioisosteric derivatives of 5-(1<i>H</i>-indol-3-yl)-benzotriazole and their ability to form chalcogen bonds
• Authors of publication: Mirgaux, Manon; Scaillet, Tanguy; Kozlova, Arina; Tumanov, Nikolay; Frederick, Raphaël; Bodart, Laurie; Wouters, Johan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 4
• a: 7.776 ± 0.0003 Å
• b: 9.9573 ± 0.0004 Å
• c: 11.4124 ± 0.0006 Å
• α: 90.97 ± 0.004°
• β: 92.771 ± 0.004°
• γ: 94.283 ± 0.003°
• Cell volume: 879.95 ± 0.07 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0466
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes