Information card for entry 8101762

Structure parameters

• Chemical name: 5-methyl-4-(methylthio)-2-(4-nitrobenzyl)oxazole
• Formula: C12 H12 N2 O3 S
• Calculated formula: C12 H12 N2 O3 S
• SMILES: o1c(nc(c1C)SC)Cc1ccc(cc1)N(=O)=O
• Title of publication: Crystal structure of 5-methyl-4-(methylthio)-2-(4-nitrobenzyl)oxazole, C~12~H~12~N~2~O~3~S
• Authors of publication: Herrera, A.; Martínez-Álvarez, R.; Ramiro, P.; Rosario Torres, M.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 2
• Pages of publication: 243 - 244
• a: 8.1835 ± 0.0014 Å
• b: 8.3545 ± 0.0014 Å
• c: 10.5287 ± 0.0017 Å
• α: 106.504 ± 0.003°
• β: 97.948 ± 0.003°
• γ: 110.631 ± 0.003°
• Cell volume: 622.71 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0862
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 0.889
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No