Information card for entry 2023142

Structure parameters

• Chemical name: 1-(1,3-Benzothiazol-2-yl)-3-(4-bromobenzoyl)thiourea
• Formula: C15 H10 Br N3 O S2
• Calculated formula: C15 H10 Br N3 O S2
• SMILES: Brc1ccc(C(=O)NC(=S)Nc2sc3c(n2)cccc3)cc1
• Title of publication: Crystal structure of 1-(1,3-benzothiazol-2-yl)-3-(4-bromobenzoyl)thiourea
• Authors of publication: Sow, Salif; Thiam, Mariama; Odame, Felix; Thiam, Elhadj Ibrahima; Diouf, Ousmane; Ellena, Javier; Gaye, Mohamed; Tshentu, Zenixole
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 6
• Pages of publication: 663 - 666
• a: 13.5009 ± 0.0005 Å
• b: 6.413 ± 0.0002 Å
• c: 17.9147 ± 0.0007 Å
• α: 90°
• β: 103.606 ± 0.004°
• γ: 90°
• Cell volume: 1507.55 ± 0.1 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0541
• Weighted residual factors for all reflections included in the refinement: 0.057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No