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Information card for entry 1551568
Preview
| Coordinates | 1551568.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H64 O6 |
|---|---|
| Calculated formula | C42 H64 O6 |
| SMILES | O=c1c(OC(=O)CCCCCCCCCCCCCCC)ccc(OC(=O)c2ccc(OCCCCCCCCCCCC)cc2)cc1 |
| Title of publication | Crystal Structure of 5-[4-(Dodecyloxy)benzoyloxy]-2-(hexadecanoyloxy)tropone |
| Authors of publication | KUBO, Kanji; KURIBAYASHI, Daiki; ISOBE, Masahiro; MATSUMOTO, Taisuke; MORI, Akira |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2018 |
| Journal volume | 34 |
| Journal issue | 0 |
| Pages of publication | 27 |
| a | 5.4 ± 0.002 Å |
| b | 9.659 ± 0.004 Å |
| c | 37.485 ± 0.016 Å |
| α | 92.51 ± 0.02° |
| β | 90.915 ± 0.017° |
| γ | 91.484 ± 0.015° |
| Cell volume | 1952.3 ± 1.4 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1677 |
| Residual factor for significantly intense reflections | 0.1059 |
| Weighted residual factors for significantly intense reflections | 0.1815 |
| Weighted residual factors for all reflections included in the refinement | 0.2152 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 216178 (current) | 2019-06-20 | cif/ Adding structures of 1551568 via cif-deposit CGI script. |
1551568.cif |
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Users of the data should acknowledge the original authors of the
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