Information card for entry 7208459

Structure parameters

• Common name: N-Acetyl-L-Cysteine
• Formula: C5 H9 N O3 S
• Calculated formula: C5 H9 N O3 S
• SMILES: SC[C@H](NC(=O)C)C(=O)O
• Title of publication: Stabilizing structures of cysteine-containing crystals with respect to variations of temperature and pressure by immobilizing amino acid side chains
• Authors of publication: Minkov, Vasily S.; Boldyreva, Elena V.; Drebushchak, Tatiana N.; Görbitz, Carl Henrik
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 18
• Pages of publication: 5943
• a: 5.06381 ± 0.00014 Å
• b: 5.83621 ± 0.00018 Å
• c: 6.4864 ± 0.0002 Å
• α: 96.162 ± 0.003°
• β: 103.409 ± 0.003°
• γ: 102.331 ± 0.003°
• Cell volume: 179.669 ± 0.01 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0263
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0646
• Weighted residual factors for all reflections included in the refinement: 0.0652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No