Information card for entry 4036634

Structure parameters

• Formula: C15 H10 Cl N O S2
• Calculated formula: C15 H10 Cl N O S2
• SMILES: s1c2c(nc1C(=O)SCc1c(Cl)cccc1)cccc2
• 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: 8.125 ± 0.0007 Å
• b: 8.2239 ± 0.0009 Å
• c: 10.6956 ± 0.0008 Å
• α: 90.93 ± 0.008°
• β: 96.487 ± 0.007°
• γ: 93.239 ± 0.008°
• Cell volume: 708.78 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0597
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No