Information card for entry 7127183

Structure parameters

• Chemical name: 2-{[(Phenylsulfanyl)methyl]sulfanyl}-1,3-benzoxazole
• Formula: C14 H11 N O S2
• Calculated formula: C14 H11 N O S2
• SMILES: S(CSc1oc2c(n1)cccc2)c1ccccc1
• Title of publication: Straightforward chemoselective access to unsymmetrical dithioacetals through a thiosulfonate homologation-nucleophilic substitution sequence.
• Authors of publication: Ielo, Laura; Pillari, Veronica; Gajic, Natalie; Holzer, Wolfgang; Pace, Vittorio
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 82
• Pages of publication: 12395 - 12398
• a: 9.5155 ± 0.0011 Å
• b: 4.8412 ± 0.0004 Å
• c: 13.9736 ± 0.0018 Å
• α: 90°
• β: 96.436 ± 0.005°
• γ: 90°
• Cell volume: 639.66 ± 0.12 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0423
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0555
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No