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Information card for entry 1549237
Preview
Coordinates | 1549237.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 3-(2-(5-chloro-2-ethoxy-3-(isopropylthio)phenyl)-2-cyclohexylacetyl) oxazolidin-2-one |
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Formula | C22 H30 Cl N O4 S |
Calculated formula | C22 H30 Cl N O4 S |
SMILES | Clc1cc(SC(C)C)c(OCC)c(C(C(=O)N2C(=O)OCC2)C2CCCCC2)c1 |
Title of publication | Unusual mechanisms in Claisen rearrangements: an ionic fragmentation leading to a <i>meta</i>-selective rearrangement. |
Authors of publication | Maryasin, Boris; Kaldre, Dainis; Galaverna, Renan; Klose, Immo; Ruider, Stefan; Drescher, Martina; Kählig, Hanspeter; González, Leticia; Eberlin, Marcos N.; Jurberg, Igor D.; Maulide, Nuno |
Journal of publication | Chemical science |
Year of publication | 2018 |
Journal volume | 9 |
Journal issue | 17 |
Pages of publication | 4124 - 4131 |
a | 12.0663 ± 0.0006 Å |
b | 10.1526 ± 0.0005 Å |
c | 18.2867 ± 0.001 Å |
α | 90° |
β | 103.196 ± 0.002° |
γ | 90° |
Cell volume | 2181.05 ± 0.19 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0497 |
Residual factor for significantly intense reflections | 0.0366 |
Weighted residual factors for significantly intense reflections | 0.0889 |
Weighted residual factors for all reflections included in the refinement | 0.0945 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1549237.html
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