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Information card for entry 2203541
Preview
Coordinates | 2203541.cif |
---|---|
Original IUCr paper | HTML |
Formula | C18 H29 I O3 |
---|---|
Calculated formula | C18 H29 I O3 |
SMILES | I[C@@H]1[C@@H]2CCCCCCCCC[C@@](CC1)(C2=O)C(=O)OCC.I[C@H]1[C@H]2CCCCCCCCC[C@](CC1)(C2=O)C(=O)OCC |
Title of publication | <i>rac</i>-(1<i>R</i>,11<i>S</i>,12<i>S</i>)-12-Iodo-15-oxobicyclo[9.3.1]pentadecane-1-carboxylic acid ethyl ester |
Authors of publication | Fresu, Sonia; Schürmann, Markus; Preut, Hans; Eilbracht, Peter |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2004 |
Journal volume | 60 |
Journal issue | 5 |
Pages of publication | o833 - o834 |
a | 10.946 ± 0.0002 Å |
b | 15.0522 ± 0.0003 Å |
c | 12.8224 ± 0.0003 Å |
α | 90° |
β | 114.426 ± 0.0008° |
γ | 90° |
Cell volume | 1923.54 ± 0.07 Å3 |
Cell temperature | 291 ± 1 K |
Ambient diffraction temperature | 291 ± 1 K |
Number of distinct elements | 4 |
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 | 0.0715 |
Residual factor for significantly intense reflections | 0.0396 |
Weighted residual factors for significantly intense reflections | 0.101 |
Weighted residual factors for all reflections included in the refinement | 0.1068 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.899 |
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/2203541.html
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Users of the data should acknowledge the original authors of the
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