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Information card for entry 1507252
Preview
| Coordinates | 1507252.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H24 O5 |
|---|---|
| Calculated formula | C17 H24 O5 |
| SMILES | O1[C@@]2(CCC[C@](C2)(C(=O)O)C21C1CCCC2CCC1)C(=O)O.O1[C@]2(CCC[C@@](C2)(C(=O)O)C21C1CCCC2CCC1)C(=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 | 9.063 ± 0.005 Å |
| b | 13.131 ± 0.005 Å |
| c | 15.261 ± 0.005 Å |
| α | 113.873 ± 0.005° |
| β | 90.212 ± 0.005° |
| γ | 107.698 ± 0.005° |
| Cell volume | 1565.3 ± 1.2 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 | 0.2498 |
| Residual factor for significantly intense reflections | 0.1294 |
| Weighted residual factors for significantly intense reflections | 0.341 |
| Weighted residual factors for all reflections included in the refinement | 0.3832 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| 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. |
1507252.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. |
1507252.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507252.cif |
| 86279 | 2013-05-21 | smi/1 Adding SMILES of compounds in non chiral groups removing the chirality marks. |
1507252.cif |
| 53772 | 2012-04-20 | cif/ Adding structures of 1507252, 1507253, 1507254, 1507255, 1507256, 1507257, 1507258 via cif-deposit CGI script. |
1507252.cif |
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