Information card for entry 7208460

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: 5.053 ± 0.00017 Å
• b: 5.81773 ± 0.00018 Å
• c: 6.4717 ± 0.0002 Å
• α: 96.051 ± 0.003°
• β: 103.212 ± 0.003°
• γ: 102.439 ± 0.003°
• Cell volume: 178.456 ± 0.011 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0244
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No