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Information card for entry 8101762
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Coordinates | 8101762.cif |
---|---|
External links | ChemSpider |
Chemical name | 5-methyl-4-(methylthio)-2-(4-nitrobenzyl)oxazole |
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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 Å3 |
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 |
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