Information card for entry 7062168

Structure parameters

• Formula: C16 H9 Br O S3
• Calculated formula: C16 H9 Br O S3
• SMILES: Brc1ccc(cc1)[C@@H]1SSC2Sc3c(cccc3)C(=O)C1=2
• Title of publication: Unconventional sulfur transfer behaviour of 4-hydroxy-dithiocoumarin: an easy access to biologically potent 1,2-dithiolane scaffolds
• Authors of publication: Mahato, Karuna; Mondal, Santa; Ali, Ahmed; Bagdi, Prasanta Ray; Khan, Abu T.; Arora, Neha; Ghosh, Siddhartha Sankar
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 4
• Pages of publication: 1954 - 1961
• a: 5.5072 ± 0.0002 Å
• b: 12.8308 ± 0.0004 Å
• c: 21.227 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1499.94 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No