Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7226477
Preview
| Coordinates | 7226477.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H13 N3 O |
|---|---|
| Calculated formula | C13 H13 N3 O |
| SMILES | O=C1C=C(N)/C(C=C1C)=N/c1ccc(N)cc1 |
| Title of publication | Eco-friendly synthesis of indo dyes mediated by a bacterial laccase |
| Authors of publication | Sousa, Ana Catarina; Piedade, M. Fátima M. M.; Martins, Lígia O.; Robalo, M. Paula |
| Journal of publication | Green Chem. |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 22 |
| Pages of publication | 6063 |
| a | 13.5515 ± 0.0011 Å |
| b | 3.9004 ± 0.0003 Å |
| c | 20.9865 ± 0.0016 Å |
| α | 90° |
| β | 94.725 ± 0.004° |
| γ | 90° |
| Cell volume | 1105.5 ± 0.15 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0603 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.1021 |
| Weighted residual factors for all reflections included in the refinement | 0.1106 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7226477.cif |
| 190218 | 2017-01-09 | cif/ Updating files of 7226477 Original log message: Adding full bibliography for 7226477.cif. |
7226477.cif |
| 186207 | 2016-09-06 | cif/ Adding structures of 7226477 via cif-deposit CGI script. |
7226477.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.