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Information card for entry 2236220
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| Coordinates | 2236220.cif |
|---|---|
| Structure factors | 2236220.hkl |
| Original IUCr paper | HTML |
| Chemical name | Methyl 3-[(1,1-dioxo-1λ^6^,2-benzothiazol-3-yl)amino]-5-nitrothiophene-2- carboxylate |
|---|---|
| Formula | C13 H9 N3 O6 S2 |
| Calculated formula | C13 H9 N3 O6 S2 |
| SMILES | S1(=O)(=O)N=C(Nc2cc(sc2C(=O)OC)N(=O)=O)c2c1cccc2 |
| Title of publication | Methyl 3-[(1,1-dioxo-1λ^6^,2-benzothiazol-3-yl)amino]-5-nitrothiophene-2-carboxylate |
| Authors of publication | Rode, Haridas B.; Chojnacki, Jarosław; Otto, Hans-Hartwig |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | o2951 - o2952 |
| a | 8.4462 ± 0.0007 Å |
| b | 12.5495 ± 0.0011 Å |
| c | 15.2557 ± 0.0014 Å |
| α | 100.754 ± 0.007° |
| β | 96.956 ± 0.007° |
| γ | 105.287 ± 0.007° |
| Cell volume | 1507.5 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0693 |
| Residual factor for significantly intense reflections | 0.0599 |
| Weighted residual factors for significantly intense reflections | 0.1557 |
| Weighted residual factors for all reflections included in the refinement | 0.1654 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181284 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/62. |
2236220.cif 2236220.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2236220.cif 2236220.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236220.cif 2236220.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. | 2236220.cif 2236220.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236220.cif 2236220.hkl |
| 69789 | 2012-12-21 | cif/ Adding structures of 2236220 via cif-deposit CGI script. |
2236220.cif |
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Users of the data should acknowledge the original authors of the
structural data.