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Information card for entry 1505671
Preview
| Coordinates | 1505671.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C16 H15 F2 N O4 S |
|---|---|
| Calculated formula | C16 H15 F2 N O4 S |
| SMILES | S1C(NC2CC2)=C(C(=O)c2cc(F)c(F)c(OC)c12)C(=O)OCC |
| Title of publication | Practical Synthesis and Molecular Structure of a Potent Broad-Spectrum Antibacterial Isothiazoloquinolone |
| Authors of publication | Hashimoto, Akihiro; Pais, Godwin C. G.; Wang, Qiuping; Lucien, Edlaine; Incarvito, Christopher D.; Deshpande, Milind; Bradbury, Barton J.; Wiles, Jason A. |
| Journal of publication | Organic Process Research & Development |
| Year of publication | 2007 |
| Journal volume | 11 |
| Journal issue | 3 |
| Pages of publication | 389 |
| a | 8.8361 ± 0.0018 Å |
| b | 9.6639 ± 0.0019 Å |
| c | 10.439 ± 0.002 Å |
| α | 101.76 ± 0.03° |
| β | 99.69 ± 0.03° |
| γ | 113.51 ± 0.03° |
| Cell volume | 768.7 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.07 |
| Residual factor for significantly intense reflections | 0.0507 |
| Weighted residual factors for significantly intense reflections | 0.1459 |
| Weighted residual factors for all reflections included in the refinement | 0.1581 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 0.71073 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. |
1505671.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1505671.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. |
1505671.cif |
| 120677 | 2014-07-23 | cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot. |
1505671.cif |
| 46746 | 2012-03-21 | ../uploads/cif-deposit/cod/cif Adding structures of 1505668, 1505669, 1505670, 1505671 via cif-deposit CGI script. |
1505671.cif |
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Users of the data should acknowledge the original authors of the
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