Information card for entry 7121132

Structure parameters

• Formula: C15 H12 N O S2
• Calculated formula: C15 H11 N O S2
• SMILES: s1c2c(c(=O)cc1SNc1ccccc1)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: 10.834 ± 0.004 Å
• b: 10.782 ± 0.004 Å
• c: 11.696 ± 0.005 Å
• α: 90°
• β: 93.39 ± 0.03°
• γ: 90°
• Cell volume: 1363.8 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1007
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1761
• Weighted residual factors for all reflections included in the refinement: 0.1987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No