Information card for entry 7121134

Structure parameters

• Chemical name: km-t-ant
• Formula: C23 H17 N O2 S2
• Calculated formula: C23 H17 N O2 S2
• SMILES: S(c1c2cc3c(cc2ccc1N)cccc3)c1sc2c(c(=O)c1)cccc2.O
• 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: 16.5683 ± 0.0009 Å
• b: 13.2261 ± 0.0007 Å
• c: 8.5713 ± 0.0004 Å
• α: 90°
• β: 95.047 ± 0.003°
• γ: 90°
• Cell volume: 1870.98 ± 0.17 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: 0.0598
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1526
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No