Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2242129
Preview
| Coordinates | 2242129.cif |
|---|---|
| Structure factors | 2242129.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (1<i>S</i>)-6'-Bromo-3'-diethylamino-3<i>H</i>-spiro[2-benzofuran-1,9'-xanthen]-3-one |
|---|---|
| Formula | C24 H20 Br N O3 |
| Calculated formula | C24 H20 Br N O3 |
| SMILES | Brc1cc2Oc3c([C@]4(OC(=O)c5c4cccc5)c2cc1)ccc(N(CC)CC)c3 |
| Title of publication | Synthesis, resolution and crystal structures of two enantiomeric rhodamine derivatives |
| Authors of publication | Stephenson, Clifton J.; Mague, Joel T.; Kamm, Nathaniel; Aleman, Nathalie; Rich, Dayla; Dang, Quynh-Nhu; Nguyen, Ha Van |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 3 |
| Pages of publication | 327 - 333 |
| a | 11.0772 ± 0.0006 Å |
| b | 13.0582 ± 0.0008 Å |
| c | 13.8966 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2010.1 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0299 |
| Residual factor for significantly intense reflections | 0.0259 |
| Weighted residual factors for significantly intense reflections | 0.0569 |
| Weighted residual factors for all reflections included in the refinement | 0.0576 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.985 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242129.cif 2242129.hkl |
| 199108 | 2017-07-25 | cif/ hkl/ Adding structures of 2242128, 2242129, 2242130 via cif-deposit CGI script. |
2242129.cif 2242129.hkl |
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.