Information card for entry 1573534

Structure parameters

• Formula: C7 H9 N O S3
• Calculated formula: C7 H9 N O S3
• SMILES: S1C(=O)[C@H]2N3[C@H](SC2)CS[C@@H]3C1
• Title of publication: Novel enantiopure δ-thiolactones: synthesis, structural characterization, and reactivity studies.
• Authors of publication: Rodríguez Saravia, Magdalena; Martínez, Verónica; Vairoletti, Franco; Macías, Mario; Davyt, Danilo; Hernández Dossi, Gonzalo; Mahler, Graciela
• Journal of publication: RSC advances
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 54
• Pages of publication: 40287 - 40298
• a: 5.2493 ± 0.0007 Å
• b: 12.0624 ± 0.0018 Å
• c: 14.1479 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 895.8 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.253
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No