Information card for entry 2216895

Structure parameters

• Chemical name: 1-(1,3-Benzothiazol-2-yl)-3-benzoylthiourea
• Formula: C15 H11 N3 O S2
• Calculated formula: C15 H11 N3 O S2
• SMILES: c1ccccc1C(=O)NC(=S)Nc1nc2ccccc2s1
• Title of publication: 1-(1,3-Benzothiazol-2-yl)-3-benzoylthiourea
• Authors of publication: Yunus, Uzma; Tahir, Muhammad Kalim; Bhatti, Moazzam Hussain; Ali, Saqib; Wong, Wai-Yeung
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o20 - o20
• a: 12.4402 ± 0.0008 Å
• b: 5.8608 ± 0.0004 Å
• c: 19.724 ± 0.0013 Å
• α: 90°
• β: 90.223 ± 0.001°
• γ: 90°
• Cell volume: 1438.06 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes