Information card for entry 2222032

Structure parameters

• Chemical name: <i>N</i>-[(1,1-dimethylethoxy)carbonyl]-3-[(<i>R</i>)-prop-2-en-1-ylsulfinyl]- (<i>R</i>)-alanine ethyl ester
• Formula: C13 H23 N O5 S
• Calculated formula: C13 H23 N O5 S
• Title of publication: Monoclinic modification of <i>N</i>-[(1,1-dimethylethoxy)carbonyl]-3-[(<i>R</i>)-prop-2-en-1-ylsulfinyl]-(<i>R</i>)-alanine ethyl ester at 200(1) K
• Authors of publication: Singh, Suneel P.; Verdu, Marcus J.; Lough, Alan J.; Schwan, Adrian L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1385 - o1386
• a: 5.1859 ± 0.0006 Å
• b: 11.5202 ± 0.0018 Å
• c: 14.009 ± 0.002 Å
• α: 90°
• β: 96.396 ± 0.008°
• γ: 90°
• Cell volume: 831.7 ± 0.2 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 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: 0.0796
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1484
• Weighted residual factors for all reflections included in the refinement: 0.1637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes