Information card for entry 7210398

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: 5.1041 ± 0.0007 Å
• b: 5.9092 ± 0.0008 Å
• c: 6.5261 ± 0.001 Å
• α: 96.484 ± 0.012°
• β: 103.696 ± 0.013°
• γ: 101.969 ± 0.011°
• Cell volume: 184.34 ± 0.05 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0532
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1418
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No