Information card for entry 2202328

Structure parameters

• Chemical name: (1'S,2R,3R)-3-(1'-tert-Butyldimethylsilyloxy-1'-phenylmethyl)- 2-(4''-methylphenylthio)-2-nitrooxirane
• Formula: C22 H29 N O4 S Si
• Calculated formula: C22 H29 N O4 S Si
• SMILES: O1[C@@]([C@H]1[C@H](c1ccccc1)O[Si](C)(C)C(C)(C)C)(N(=O)=O)Sc1ccc(cc1)C
• Title of publication: (1'<i>S</i>,2<i>R</i>,3<i>R</i>)-3-(1'-<i>tert</i>-Butyldimethylsilyloxy-1'-phenylmethyl)-2-(4''-methylphenylthio)-2-nitrooxirane
• Authors of publication: Clegg, William; .; Elsegood, Mark R. J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 7
• Pages of publication: o1070 - o1072
• a: 10.0904 ± 0.0012 Å
• b: 8.9428 ± 0.0011 Å
• c: 13.1503 ± 0.0016 Å
• α: 90°
• β: 95.531 ± 0.003°
• γ: 90°
• Cell volume: 1181.1 ± 0.2 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes