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Information card for entry 2229248
Preview
| Coordinates | 2229248.cif |
|---|---|
| Structure factors | 2229248.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-Oxo-1,4-dihydrobenzo[<i>h</i>][1,3]thiazeto[3,2-<i>a</i>]quinoline-1,3- dicarboxylic acid |
|---|---|
| Formula | C16 H9 N O5 S |
| Calculated formula | C16 H9 N O5 S |
| SMILES | S1c2n(c3c(c(=O)c2C(=O)O)ccc2ccccc32)C1C(=O)O |
| Title of publication | 4-Oxo-1,4-dihydrobenzo[<i>h</i>][1,3]thiazeto[3,2-<i>a</i>]quinoline-1,3-dicarboxylic acid |
| Authors of publication | Dawe, Louise N.; Ahmed, Abeer; Daneshtalab, Mohsen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | o529 |
| a | 7.237 ± 0.002 Å |
| b | 16.171 ± 0.005 Å |
| c | 11.929 ± 0.004 Å |
| α | 90° |
| β | 106.081 ± 0.008° |
| γ | 90° |
| Cell volume | 1341.4 ± 0.7 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0942 |
| Residual factor for significantly intense reflections | 0.0875 |
| Weighted residual factors for significantly intense reflections | 0.1599 |
| Weighted residual factors for all reflections included in the refinement | 0.1636 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.295 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181213 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/92. |
2229248.cif 2229248.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229248.cif 2229248.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229248.cif 2229248.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2229248.cif 2229248.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229248.cif 2229248.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2229248.cif 2229248.hkl |
| 12339 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 2229248 via cif-deposit CGI script. |
2229248.cif |
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Users of the data should acknowledge the original authors of the
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