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Information card for entry 2234366
Preview
Coordinates | 2234366.cif |
---|---|
Structure factors | 2234366.hkl |
Original IUCr paper | HTML |
Chemical name | 4,4-Dimethyl-2-[3-nitro-2-phenyl-1-(phenylsulfanyl)propyl]- 4,5-dihydro-1,3-oxazole |
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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 Å3 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2234366.html
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