Information card for entry 1540696

Structure parameters

• Formula: C12 H21 N O5 S
• Calculated formula: C12 H21 N O5 S
• SMILES: S(=O)(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)CC=C
• Title of publication: A Simple Synthesis of Alliin and allo-Alliin: X-ray Diffraction Analysis and Determination of Their Absolute Configurations.
• Authors of publication: Hakamata, Wataru; Koyama, Ryosuke; Tanida, Mizuki; Haga, Tomomi; Hirano, Takako; Akao, Makoto; Kumagai, Hitomi; Nishio, Toshiyuki
• Journal of publication: Journal of agricultural and food chemistry
• Year of publication: 2015
• Journal volume: 63
• Journal issue: 50
• Pages of publication: 10778 - 10784
• a: 9.0359 ± 0.0003 Å
• b: 10.9281 ± 0.0004 Å
• c: 15.2645 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1507.3 ± 0.09 ų
• Cell temperature: 93 ± 0.1 K
• Ambient diffraction temperature: 93 ± 0.1 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: 0.027
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.0621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No