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Information card for entry 7151922
Preview
| Coordinates | 7151922.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | 8-hydroxy-2-(p-tolylthio)naphthalene-1,4-dione |
|---|---|
| Formula | C17 H12 O3 S |
| Calculated formula | C17 H12 O3 S |
| SMILES | S(c1ccc(cc1)C)C1=CC(=O)c2c(C1=O)c(O)ccc2 |
| Title of publication | Synthesis of new 9-hydroxy-α- and 7-hydroxy-β-pyran naphthoquinones and cytotoxicity against cancer cell lines. |
| Authors of publication | da Rocha, David R.; de Souza, Ana C. G.; Resende, Jackson A. L. C.; Santos, Wilson C.; dos Santos, Evelyne A.; Pessoa, Cláudia; de Moraes, Manoel O.; Costa-Lotufo, Letícia V; Montenegro, Raquel C.; Ferreira, Vitor F. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2011 |
| Journal volume | 9 |
| Journal issue | 11 |
| Pages of publication | 4315 - 4322 |
| a | 8.9234 ± 0.0007 Å |
| b | 8.6499 ± 0.0007 Å |
| c | 17.8425 ± 0.0008 Å |
| α | 90° |
| β | 103.821 ± 0.007° |
| γ | 90° |
| Cell volume | 1337.33 ± 0.17 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0476 |
| Residual factor for significantly intense reflections | 0.0345 |
| Weighted residual factors for significantly intense reflections | 0.0869 |
| Weighted residual factors for all reflections included in the refinement | 0.0934 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7151922.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7151922.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151922.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151922.cif |
| 23736 | 2011-08-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7151921, 7151922 via cif-deposit CGI script. |
7151922.cif |
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