Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2311155
Preview
| Coordinates | 2311155.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-Bromomethyl-6-<i>tert</i>-butyl-2<i>H</i>-chromen-2-one |
|---|---|
| Formula | C14 H15 Br O2 |
| Calculated formula | C14 H15 Br O2 |
| SMILES | C(c1cc(=O)oc2ccc(cc12)C(C)(C)C)Br |
| Title of publication | 4-Bromo-methyl-6-tert-butyl-2H-chromen-2-one. |
| Authors of publication | Nagarajaiah, H.; Puttaraju, K. B.; Shivashankar, K.; Begum, Noor Shahina |
| Journal of publication | Acta crystallographica. Section E, Structure reports online |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | Pt 7 |
| Pages of publication | o1056 |
| a | 10.3311 ± 0.0019 Å |
| b | 16.83 ± 0.003 Å |
| c | 7.3374 ± 0.0014 Å |
| α | 90° |
| β | 97.518 ± 0.003° |
| γ | 90° |
| Cell volume | 1264.8 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0606 |
| Residual factor for significantly intense reflections | 0.0408 |
| Weighted residual factors for significantly intense reflections | 0.0949 |
| Weighted residual factors for all reflections included in the refinement | 0.1069 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311155.cif |
| 245627 | 2019-12-25 | cif/ Adding structures of 2311155 via cif-deposit CGI script. |
2311155.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.