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Information card for entry 1505668
Preview
| Coordinates | 1505668.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C22 H17 F4 N3 O5 S |
|---|---|
| Calculated formula | C22 H17 F4 N3 O5 S |
| SMILES | s1nc(O)c2C(=O)c3cc(F)c(c(OC)c3N(c12)C1CC1)c1cc([nH+]cc1)C.C(F)(F)(F)C(=O)[O-] |
| 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 | 8.2971 ± 0.0017 Å |
| b | 9.7116 ± 0.0019 Å |
| c | 14.452 ± 0.003 Å |
| α | 81 ± 0.03° |
| β | 81.81 ± 0.03° |
| γ | 66.27 ± 0.03° |
| Cell volume | 1048.9 ± 0.4 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.0887 |
| Residual factor for significantly intense reflections | 0.0533 |
| Weighted residual factors for significantly intense reflections | 0.1352 |
| Weighted residual factors for all reflections included in the refinement | 0.1499 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 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. |
1505668.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. |
1505668.cif |
| 120677 | 2014-07-23 | cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot. |
1505668.cif |
| 46746 | 2012-03-21 | ../uploads/cif-deposit/cod/cif Adding structures of 1505668, 1505669, 1505670, 1505671 via cif-deposit CGI script. |
1505668.cif |
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Users of the data should acknowledge the original authors of the
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