Information card for entry 2244060

Structure parameters

• Common name: 5-(1<i>H</i>-Indol-3-yl)-2,1,3-benzothiadiazole
• Chemical name: 5-[1-(Benzenesulfonyl)-1<i>H</i>-indol-3-yl]-2,1,3-benzothiadiazole
• Formula: C14 H9 N3 S
• Calculated formula: C14 H9 N3 S
• SMILES: s1nc2cc(c3c4ccccc4[nH]c3)ccc2n1
• 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: 7.5884 ± 0.0001 Å
• b: 7.106 ± 0.0001 Å
• c: 43.2464 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2331.98 ± 0.06 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes