Information card for entry 4024835

Structure parameters

• Common name: 8d
• Formula: C14 H13 N O3 S
• Calculated formula: C14 H13 N O3 S
• SMILES: SC[C@@H](C(=O)O)NC(=O)c1ccc2ccccc2c1
• Title of publication: Selective Synthesis and Structural Elucidation of S-Acyl- and N-Acylcysteines
• Authors of publication: Alan R. Katritzky; Srinivasa R. Tala; Nader E. Abo-Dya; Kapil Gyanda; Bahaa El-Dien M. El-Gendy; Zakaria K. Abdel-Samii; Peter J. Steel
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 7165 - 7167
• a: 10.4182 ± 0.0018 Å
• b: 5.0811 ± 0.0007 Å
• c: 12.35 ± 0.003 Å
• α: 90°
• β: 103.834 ± 0.006°
• γ: 90°
• Cell volume: 634.8 ± 0.19 ų
• Cell temperature: 121 ± 2 K
• Ambient diffraction temperature: 121 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No