Information card for entry 7226180

Structure parameters

• Formula: C11 H14 O3 S
• Calculated formula: C11 H14 O3 S
• SMILES: S1[C@@]2(O[C@H](C(=O)O[C@H]2C)C)[C@@H]2C=C[C@H]1C2
• Title of publication: A Pb2±binding polychelatogen derived from thionated lactide
• Authors of publication: Mangalum, A.; Boadi, F.; Masand, S. A.; Lalancette, R. A.; Pietrangelo, A.
• Journal of publication: RSC Adv.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 78
• Pages of publication: 74250
• a: 7.7606 ± 0.0005 Å
• b: 10.8844 ± 0.0008 Å
• c: 12.686 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1071.58 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0349
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No