Information card for entry 4020539

Structure parameters

• Common name: Compound 14
• Formula: C18 H21 N O4 S
• Calculated formula: C18 H21 N O4 S
• SMILES: O1[C@@H](C)[C@](c2sccn2)(OCc2ccccc2)[C@@H]2OC(C)(C)O[C@H]12
• Title of publication: Synthesis of the Branched-Chain Sugar Aceric Acid: A Unique Component of the Pectic Polysaccharide Rhamnogalacturonan-II
• Authors of publication: Nigel A. Jones; Sergey A. Nepogodiev; Colin J. MacDonald; David L. Hughes; Robert A. Field
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 8556 - 8559
• a: 13.754 ± 0.004 Å
• b: 8.069 ± 0.002 Å
• c: 8.041 ± 0.0019 Å
• α: 90°
• β: 99.81 ± 0.02°
• γ: 90°
• Cell volume: 879.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No