Information card for entry 2100420

Structure parameters

• Formula: C3 H7 N O2 S
• Calculated formula: C3 H6 N O2 S
• SMILES: SC[C@@H](C(=O)[O-])[NH3+]
• Title of publication: High-pressure polymorphism in <small>L</small>-cysteine: the crystal structures of <small>L</small>-cysteine-III and <small>L</small>-cysteine-IV
• Authors of publication: Moggach, Stephen A.; Allan, David R.; Clark, Stewart J.; Gutmann, Matthias J.; Parsons, Simon; Pulham, Colin R.; Sawyer, Lindsay
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: 296 - 309
• a: 7.4146 ± 0.0019 Å
• b: 12 ± 0.003 Å
• c: 5.3318 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 474.4 ± 0.19 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0893
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for all reflections: 0.1227
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0193
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No