Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1507256
Preview
| Coordinates | 1507256.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H22 O6 |
|---|---|
| Calculated formula | C15 H22 O6 |
| SMILES | O1[C@@]2(CCC[C@](C2)(C(=O)O)C1(C1CC1)C1CC1)C(=O)O.O.O1[C@]2(CCC[C@@](C2)(C(=O)O)C1(C1CC1)C1CC1)C(=O)O.O |
| Title of publication | Controlled incorporation of water molecules into carboxy hydrogen-bond networks: a designed approach. |
| Authors of publication | Pérez, Cirilo; Rodríguez, Matías L; Foces-Foces, Concepción; Pérez-Hernández, Natalia; Pérez, Ricardo; Martín, Julio D |
| Journal of publication | Organic letters |
| Year of publication | 2003 |
| Journal volume | 5 |
| Journal issue | 5 |
| Pages of publication | 641 - 644 |
| a | 7.712 ± 0.005 Å |
| b | 7.864 ± 0.005 Å |
| c | 14.943 ± 0.005 Å |
| α | 76.01 ± 0.005° |
| β | 80.81 ± 0.005° |
| γ | 61.89 ± 0.005° |
| Cell volume | 774.5 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0793 |
| Residual factor for significantly intense reflections | 0.0584 |
| Weighted residual factors for significantly intense reflections | 0.1522 |
| Weighted residual factors for all reflections included in the refinement | 0.1707 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1507256.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1507256.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507256.cif |
| 53772 | 2012-04-20 | cif/ Adding structures of 1507252, 1507253, 1507254, 1507255, 1507256, 1507257, 1507258 via cif-deposit CGI script. |
1507256.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.