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Information card for entry 7231001
Preview
| Coordinates | 7231001.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | (3-Bromo-1-adamantyl)acetic acid, 3-Bromotricyclo[3.3.1.13,7]decane-1-acetic acid |
|---|---|
| Chemical name | 3-bromoadamantane-1-acetic acid |
| Formula | C12 H17 Br O2 |
| Calculated formula | C12 H17 Br O2 |
| Title of publication | From serendipity to supramolecular design: assessing the utility of computed crystal form landscapes in inferring the risks of crystal hydration in carboxylic acids |
| Authors of publication | Mohamed, Sharmarke; Li, Liang |
| Journal of publication | CrystEngComm |
| Year of publication | 2018 |
| Journal volume | 20 |
| Journal issue | 39 |
| Pages of publication | 6026 |
| a | 7.176 ± 0.002 Å |
| b | 13.512 ± 0.005 Å |
| c | 11.93 ± 0.004 Å |
| α | 90° |
| β | 106.582 ± 0.005° |
| γ | 90° |
| Cell volume | 1108.7 ± 0.6 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0232 |
| Residual factor for significantly intense reflections | 0.0188 |
| Weighted residual factors for significantly intense reflections | 0.0482 |
| Weighted residual factors for all reflections included in the refinement | 0.0499 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7231001.cif |
| 228973 | 2019-11-17 | cif/ Updating files of 7231001, 7231002 Original log message: Adding full bibliography for 7231001--7231002.cif. |
7231001.cif |
| 208601 | 2018-06-22 | cif/ Adding structures of 7231001, 7231002 via cif-deposit CGI script. |
7231001.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.