Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4510114
Preview
| Coordinates | 4510114.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C6 H13 N3 O3 |
|---|---|
| Calculated formula | C6 H13 N3 O3 |
| SMILES | O=C([O-])[C@@H]([NH3+])CCCNC(=O)N |
| Title of publication | On the Polymorphism ofl-Citrulline: Crystal Structure and Characterization of the Orthorhombic δ Form |
| Authors of publication | Allouchi, Hassan; Nicolaï, Béatrice; Barrio, Maria; Céolin, René; Mahé, Nathalie; Tamarit, Josep-Lluís; Do, Bernard; Rietveld, Ivo B. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 3 |
| Pages of publication | 1279 |
| a | 14.895 ± 0.005 Å |
| b | 9.852 ± 0.002 Å |
| c | 5.353 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 785.5 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0661 |
| Residual factor for significantly intense reflections | 0.0469 |
| Weighted residual factors for significantly intense reflections | 0.1144 |
| Weighted residual factors for all reflections included in the refinement | 0.1333 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| 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. |
4510114.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4510114.cif |
| 106334 | 2014-03-15 | cif/ Adding structures of 4510114 via cif-deposit CGI script. |
4510114.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.