Information card for entry 4036633

Structure parameters

• Formula: C15 H11 N O S2
• Calculated formula: C15 H11 N O S2
• SMILES: s1c(C(=O)Sc2ccc(cc2)C)nc2c1cccc2
• Title of publication: One-Pot Synthesis and Evaluation of Antileishmanial Activities of Functionalized S-Alkyl/Aryl Benzothiazole-2-carbothioate Scaffold.
• Authors of publication: Dar, Ajaz A.; Shadab, M.; Khan, Suman; Ali, Nahid; Khan, Abu T.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 8
• Pages of publication: 3149 - 3160
• a: 5.6221 ± 0.0011 Å
• b: 9.6836 ± 0.0017 Å
• c: 12.619 ± 0.002 Å
• α: 87.223 ± 0.008°
• β: 88.919 ± 0.009°
• γ: 85.132 ± 0.009°
• Cell volume: 683.6 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1511
• Residual factor for significantly intense reflections: 0.0796
• Weighted residual factors for significantly intense reflections: 0.1883
• Weighted residual factors for all reflections included in the refinement: 0.2469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No