Information card for entry 2201499

Structure parameters

• Chemical name: S,S'-(But-2-yne-1,4-diyl)bis(L-cysteine) monohydrate
• Formula: C10 H18 N2 O5 S2
• Calculated formula: C10 H18 N2 O5 S2
• SMILES: [C@H](CSCC#CCSC[C@H](C(=O)[O-])[NH3+])([NH3+])C(=O)[O-].O
• Title of publication: <i>S,S</i>'-(But-2-yne-1,4-diyl)bis(<small>L</small>-cysteine) monohydrate
• Authors of publication: Shi, Yun-Mei; Zhang, Wen-Qin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 12
• Pages of publication: o1455 - o1457
• a: 5.3906 ± 0.001 Å
• b: 5.3906 ± 0.001 Å
• c: 40.964 ± 0.015 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1030.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 154
• Hermann-Mauguin space group symbol: P 32 2 1
• Hall space group symbol: P 32 2"
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes