Information card for entry 7210399

Structure parameters

• Common name: NAC
• Chemical 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: A new conformational polymorph of N-acetyl-l-cysteine. The role of S–H⋯O and C–H⋯O interactions
• Authors of publication: Kumar, S. Sudalai; Nangia, Ashwini
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 33
• Pages of publication: 6498
• a: 6.0684 ± 0.0006 Å
• b: 7.6372 ± 0.0009 Å
• c: 16.005 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 741.76 ± 0.15 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0718
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No