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Information card for entry 1549239
Preview
Coordinates | 1549239.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 3-(1-cyclohexyl-2-oxo-2-(2-oxooxazolidin-3-yl)ethyl)-2-(methylthio)phenyl acetate |
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Formula | C20 H25 N O5 S |
Calculated formula | C20 H25 N O5 S |
SMILES | S(c1c(C(C(=O)N2C(=O)OCC2)C2CCCCC2)cccc1OC(=O)C)C |
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 | 11.7592 ± 0.0013 Å |
b | 10.1198 ± 0.001 Å |
c | 32.161 ± 0.003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3827.2 ± 0.7 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 5 |
Space group number | 29 |
Hermann-Mauguin space group symbol | P c a 21 |
Hall space group symbol | P 2c -2ac |
Residual factor for all reflections | 0.0457 |
Residual factor for significantly intense reflections | 0.0445 |
Weighted residual factors for significantly intense reflections | 0.1147 |
Weighted residual factors for all reflections included in the refinement | 0.1156 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
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/1549239.html
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