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Information card for entry 1515609
Preview
| Coordinates | 1515609.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H18 O3 |
|---|---|
| Calculated formula | C13 H18 O3 |
| SMILES | O1C(=O)C=CCCCC(=O)C=CCCCC1 |
| Title of publication | Quasi-Biomimetic Ring Contraction Catalyzed by a Cysteine-Based Nucleophile: Total Synthesis of Sch-642305, Some Analogs and their Putative anti-HIV Activities. |
| Authors of publication | Dermenci, Alpay; Selig, Philipp S.; Domaoal, Robert A.; Spasov, Krasimir A.; Anderson, Karen S.; Miller, Scott J. |
| Journal of publication | Chemical science (Royal Society of Chemistry : 2010) |
| Year of publication | 2011 |
| Journal volume | 2 |
| Journal issue | 8 |
| Pages of publication | 1568 |
| a | 12.956 ± 0.002 Å |
| b | 8.4492 ± 0.0015 Å |
| c | 11.2977 ± 0.002 Å |
| α | 90° |
| β | 90.405 ± 0.004° |
| γ | 90° |
| Cell volume | 1236.7 ± 0.4 Å3 |
| Cell temperature | 223.1 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for significantly intense reflections | 0.0665 |
| Weighted residual factors for all reflections included in the refinement | 0.1613 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1515609.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1515609.cif |
| 111881 | 2014-04-28 | cif/ Adding structures of 1515607, 1515608, 1515609, 1515610, 1515611 via cif-deposit CGI script. |
1515609.cif |
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Users of the data should acknowledge the original authors of the
structural data.