Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4512571
Preview
| Coordinates | 4512571.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H19 N3 O5 S |
|---|---|
| Calculated formula | C20 H19 N3 O5 S |
| SMILES | S(=O)(C)C.[O-]C(=O)[C@@H](N1C(=O)c2c3c(C1=O)cccc3ccc2)Cc1[nH]c[nH+]c1 |
| Title of publication | Synthesis, Structure, and Topological Studies of Solvates and Salts of a Chiral Zwitterionic HostN-(2-Imidazol-5-yl-1-carboxyethyl)-1,8-naphthalimide |
| Authors of publication | Nath, Jayanta K.; Kirillov, Alexander M.; Baruah, Jubaraj B. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 2 |
| Pages of publication | 737 |
| a | 9.1474 ± 0.0003 Å |
| b | 9.1474 ± 0.0003 Å |
| c | 45.447 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3802.8 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 96 |
| Hermann-Mauguin space group symbol | P 43 21 2 |
| Hall space group symbol | P 4nw 2abw |
| Residual factor for all reflections | 0.0766 |
| Residual factor for significantly intense reflections | 0.0631 |
| Weighted residual factors for significantly intense reflections | 0.1561 |
| Weighted residual factors for all reflections included in the refinement | 0.1687 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4512571.cif |
| 179672 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/25. |
4512571.cif |
| 132761 | 2015-03-04 | cif/ Updating files of 4512567, 4512568, 4512569, 4512570, 4512571, 4512572, 4512573, 4512574, 4512575, 4512576, 4512577, 4512578 Original log message: Adding full bibliography for 4512567--4512578.cif. |
4512571.cif |
| 129751 | 2015-01-17 | cif/ Adding structures of 4512571 via cif-deposit CGI script. |
4512571.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.