Information card for entry 2222033

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
• SMILES: S(=O)(C[C@H](NC(=O)OC(C)(C)C)C(=O)OCC)CC=C
• Title of publication: Triclinic 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 120(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: o1387
• a: 5.1483 ± 0.0005 Å
• b: 11.66 ± 0.0015 Å
• c: 13.651 ± 0.0019 Å
• α: 88.884 ± 0.006°
• β: 82.681 ± 0.008°
• γ: 87.306 ± 0.008°
• Cell volume: 811.81 ± 0.17 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.11
• Residual factor for significantly intense reflections: 0.0926
• Weighted residual factors for significantly intense reflections: 0.2437
• Weighted residual factors for all reflections included in the refinement: 0.2607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes