Information card for entry 1516016

Structure parameters

• Chemical name: L-cysteine ethyl ester hydrochloride
• Formula: C5 H12 Cl N O2 S
• Calculated formula: C5 H12 Cl N O2 S
• SMILES: C(=O)([C@H](CS)[NH3+])OCC.[Cl-]
• Title of publication: Vibrational and structural behavior of (L)-cysteine ethyl ester hydrochloride in the solid state and in aqueous solution.
• Authors of publication: Defonsi Lestard, M. E.; Díaz, S B; Puiatti, M.; Echeverría, G A; Piro, O. E.; Pierini, A. B.; Ben Altabef, A.; Tuttolomondo, M. E.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2013
• Journal volume: 117
• Journal issue: 51
• Pages of publication: 14243 - 14252
• a: 5.1687 ± 0.0006 Å
• b: 8.202 ± 0.001 Å
• c: 21.516 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 912.14 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0395
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No