Information card for entry 2234366

Structure parameters

• Chemical name: 4,4-Dimethyl-2-[3-nitro-2-phenyl-1-(phenylsulfanyl)propyl]- 4,5-dihydro-1,3-oxazole
• Formula: C20 H22 N2 O3 S
• Calculated formula: C20 H22 N2 O3 S
• SMILES: S([C@@H](C1=NC(CO1)(C)C)[C@H](CN(=O)=O)c1ccccc1)c1ccccc1.S([C@H](C1=NC(CO1)(C)C)[C@@H](CN(=O)=O)c1ccccc1)c1ccccc1
• Title of publication: 4,4-Dimethyl-2-[3-nitro-2-phenyl-1-(phenylsulfanyl)propyl]-4,5-dihydro-1,3-oxazole
• Authors of publication: Caracelli, Ignez; Zukerman-Schpector, Julio; Villar, José A. F. P.; Oliveira, Alfredo R. M.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1225 - o1226
• a: 15.339 ± 0.003 Å
• b: 5.704 ± 0.0008 Å
• c: 22.786 ± 0.004 Å
• α: 90°
• β: 107.166 ± 0.002°
• γ: 90°
• Cell volume: 1904.8 ± 0.6 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes