Information card for entry 2228138

Structure parameters

• Chemical name: (2<i>R</i>,4<i>R</i>)-3-(<i>tert</i>-Butoxycarbonyl)-2-(3-chlorophenyl)- 1,3-thiazolidine-4-carboxylic acid monohydrate
• Formula: C15 H20 Cl N O5 S
• Calculated formula: C15 H20 Cl N O5 S
• SMILES: S1C[C@H](N([C@H]1c1cc(Cl)ccc1)C(=O)OC(C)(C)C)C(=O)O.O
• Title of publication: (2<i>R</i>,4<i>R</i>)-3-(<i>tert</i>-Butoxycarbonyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylic acid monohydrate
• Authors of publication: Song, Zhong-Cheng; Guo, Ying; Liu, Wen-Hong; Hu, Li-Chun; Cai, Sheng-Nan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2934
• a: 8.246 ± 0.0016 Å
• b: 5.966 ± 0.0012 Å
• c: 18.132 ± 0.004 Å
• α: 90°
• β: 99.81 ± 0.03°
• γ: 90°
• Cell volume: 879 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.107
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1444
• Weighted residual factors for all reflections included in the refinement: 0.1668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes