Information card for entry 2003876

Structure parameters

• Chemical name: S-(4''-methylphenyl)(2'R,4S)-2'-(benzyloxycarbonylamino)- 2'-(2,2-dimethyl-1,3-dioxolan-4-yl)ethanethiolate
• Formula: C22 H25 N O5 S
• Calculated formula: C22 H25 N O5 S
• SMILES: S(C(=O)[C@H](NC(=O)OCc1ccccc1)[C@@H]1OC(OC1)(C)C)c1ccc(cc1)C
• Title of publication: Two Products of Ring Opening Reactions of an Arylthionitrooxirane
• Authors of publication: Clegg, W.; Dunbar, J. M.; Elsegood, M. R. J.; Jackson, R. F. W.; Palmer, N. J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 9
• Pages of publication: 1950 - 1953
• a: 5.584 ± 0.002 Å
• b: 9.042 ± 0.003 Å
• c: 10.902 ± 0.003 Å
• α: 77.06 ± 0.03°
• β: 78.75 ± 0.02°
• γ: 87.98 ± 0.03°
• Cell volume: 526.1 ± 0.3 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 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: 0.049
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for all reflections: 0.1246
• Weighted residual factors for significantly intense reflections: 0.1158
• Goodness-of-fit parameter for all reflections: 1.121
• Goodness-of-fit parameter for significantly intense reflections: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No