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Information card for entry 7155377
Preview
Coordinates | 7155377.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | (R)-6-((3R,4R,5R)-3,5-dimethoxy-2,4,6-trimethylheptan-2-yl)-5,6-dihydro-2H-pyran-2-one |
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Formula | C17 H30 O4 |
Calculated formula | C17 H30 O4 |
SMILES | [C@@H]1(CC=CC(=O)O1)C([C@@H]([C@@H]([C@@H](C(C)C)OC)C)OC)(C)C |
Title of publication | Synthesis and biological evaluation of simplified pironetin analogues with modifications in the side chain and the lactone ring. |
Authors of publication | Roldán, Steven; Cardona, Adrià; Conesa, Laura; Murga, Juan; Falomir, Eva; Carda, Miguel; Marco, J. Alberto |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2016 |
Journal volume | 15 |
Journal issue | 1 |
Pages of publication | 220 - 232 |
a | 6.89706 ± 0.00006 Å |
b | 13.34116 ± 0.00017 Å |
c | 9.5759 ± 0.00011 Å |
α | 90° |
β | 94.1494 ± 0.0009° |
γ | 90° |
Cell volume | 878.815 ± 0.017 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 3 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0353 |
Residual factor for significantly intense reflections | 0.0343 |
Weighted residual factors for significantly intense reflections | 0.0908 |
Weighted residual factors for all reflections included in the refinement | 0.0927 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
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/7155377.html
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structural data.