Information card for entry 2017621

Structure parameters

• Common name: <i>L</i>-Cysteinylhydroquinone
• Chemical name: (2<i>R</i>)-<i>S</i>-(2,5-dihydroxyphenyl)cysteine
• Formula: C9 H11 N O4 S
• Calculated formula: C9 H11 N O4 S
• SMILES: S(C[C@H]([NH3+])C(=O)[O-])c1c(O)ccc(O)c1
• Title of publication: Crystallographic rationalization of the reactivity and spectroscopic properties of (2<i>R</i>)-<i>S</i>-(2,5-dihydroxyphenyl)cysteine
• Authors of publication: Kociok-Köhn, Gabriele; Lewis, Simon E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o187 - o189
• a: 5.1661 ± 0.0001 Å
• b: 10.3981 ± 0.0002 Å
• c: 18.2979 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 982.92 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0449
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes