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Information card for entry 2241837
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| Coordinates | 2241837.cif |
|---|---|
| Structure factors | 2241837.hkl |
| Original paper (by DOI) | HTML |
| Common name | aryl cyclohexyl nonanoid |
|---|---|
| Chemical name | 3,5-Dihydroxy-2-[9-(4-hydroxyphenyl)nonanoyl]cyclohexa-2,4-dien-1-one |
| Formula | C21 H26 O5 |
| Calculated formula | C21 H26 O5 |
| Title of publication | Crystal structure of an aryl cyclohexyl nonanoid, an antiproliferative molecule isolated from the spice <i>Myristica malabarica</i> |
| Authors of publication | Bauri, Ajoy Kumar; Foro, Sabine; Do, Nhu Quynh Nguyen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 10 |
| Pages of publication | 1408 - 1411 |
| a | 5.663 ± 0.0008 Å |
| b | 8.707 ± 0.001 Å |
| c | 20.152 ± 0.003 Å |
| α | 81.69 ± 0.01° |
| β | 86.48 ± 0.01° |
| γ | 88.48 ± 0.01° |
| Cell volume | 981.2 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0948 |
| Residual factor for significantly intense reflections | 0.0705 |
| Weighted residual factors for significantly intense reflections | 0.1626 |
| Weighted residual factors for all reflections included in the refinement | 0.1775 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 186179 (current) | 2016-09-06 | cif/ hkl/ Adding structures of 2241837 via cif-deposit CGI script. |
2241837.cif 2241837.hkl |
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