Information card for entry 7121133

Structure parameters

• Chemical name: km-t-ba-so
• Formula: C16 H13 N O3 S2
• Calculated formula: C16 H13 N O3 S2
• SMILES: S(=O)(=O)(NCc1ccccc1)C1Sc2c(C(=O)C=1)cccc2
• Title of publication: An oxidative cross-coupling reaction of 4-hydroxydithiocoumarin and amines/thiols using a combination of I₂ and TBHP: access to lead molecules for biomedical applications.
• Authors of publication: Mahato, Karuna; Arora, Neha; Ray Bagdi, Prasanta; Gattu, Radhakrishna; Ghosh, Siddhartha Sankar; Khan, Abu T.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 12
• Pages of publication: 1513 - 1516
• a: 10.3912 ± 0.0007 Å
• b: 5.6999 ± 0.0003 Å
• c: 12.8081 ± 0.0009 Å
• α: 90°
• β: 102.459 ± 0.007°
• γ: 90°
• Cell volume: 740.74 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No