Information card for entry 7204732

Structure parameters

• Chemical name: N-[(Methylthio)thioxomethyl] Alanine
• Formula: C5 H9 N O2 S2
• Calculated formula: C5 H9 N O2 S2
• SMILES: S=C(SC)NC(C(=O)O)C
• Title of publication: Competitive N?H?O?C and N?H?S?C hydrogen bonding in alanine dithiocarbamates
• Authors of publication: Wheeler, Kraig A.; Harrington, Beverly; Zapp, Matthew; Casey, Endia
• Journal of publication: CrystEngComm
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 59
• Pages of publication: 337
• a: 11.8327 ± 0.0005 Å
• b: 7.6628 ± 0.0005 Å
• c: 14.1769 ± 0.0007 Å
• α: 90°
• β: 138.21 ± 0.003°
• γ: 90°
• Cell volume: 856.62 ± 0.09 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0911
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No