Information card for entry 1573754

Structure parameters

• Formula: C20 H13 N O2 S
• Calculated formula: C20 H13 N O2 S
• SMILES: S(c1ccccc1)c1c(c2oc(=O)c3c(n2)cccc3)cccc1
• Title of publication: Disulfide-mediated ruthenium-catalyzed direct C-H thiolation in benzoxazinone systems: selective synthesis of <i>ortho</i>-thiolated 2-arylbenzoxazinones.
• Authors of publication: Patra, Debabrata; Mondal, Mohabul Alam; Saha, Amit
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 9
• Pages of publication: 2229 - 2234
• a: 7.8169 ± 0.0005 Å
• b: 8.3525 ± 0.0006 Å
• c: 12.4587 ± 0.0008 Å
• α: 81.958 ± 0.002°
• β: 82.535 ± 0.002°
• γ: 78.805 ± 0.002°
• Cell volume: 785.68 ± 0.09 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0916
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1678
• Weighted residual factors for all reflections included in the refinement: 0.1812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No