Information card for entry 8103339

Structure parameters

• Formula: C8 H11 N O4 S2
• Calculated formula: C8 H11 N O4 S2
• SMILES: S(CC(=O)NC1CCSC1=O)CC(=O)O
• Title of publication: Crystal structure of S-1-[(carboxymethyl)sulfanyl]-N-(2-oxotetrahydro-3-thienyl)acetamide, C8H11NO4S2
• Authors of publication: Ai-Guo Zhong
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2012
• Journal volume: 227
• Journal issue: 2
• Pages of publication: 255
• a: 12.0032 ± 0.0013 Å
• b: 9.1488 ± 0.001 Å
• c: 19.634 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2156.1 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0722
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No