Information card for entry 1542571

Structure parameters

• Common name: SMI-DOS-013-1
• Chemical name: Epoxy thiolactone, 1
• Formula: C8 H11 N O4 S
• Calculated formula: C8 H11 N O4 S
• SMILES: S1C(=O)C(NC(=O)OCC2OC2)CC1
• Title of publication: An epoxy thiolactone on stage: four component reactions, synthesis of poly(thioether urethane)s and the respective hydrogels
• Authors of publication: Mommer, Stefan; Truong, Khai-Nghi; Keul, Helmut; Möller, Martin
• Journal of publication: Polym. Chem.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 12
• Pages of publication: 2291
• a: 6.4922 ± 0.0013 Å
• b: 8.38 ± 0.0017 Å
• c: 9.896 ± 0.002 Å
• α: 74.212 ± 0.003°
• β: 73.241 ± 0.003°
• γ: 80.346 ± 0.003°
• Cell volume: 493.74 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0397
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No