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Information card for entry 2238343
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| Coordinates | 2238343.cif |
|---|---|
| Structure factors | 2238343.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 5-Bromoisatin-3-(4-phenyl)thiosemicarbazone |
|---|---|
| Chemical name | 1-(5-Bromo-2-oxoindolin-3-ylidene)-4-phenylthiosemicarbazide |
| Formula | C15 H11 Br N4 O S |
| Calculated formula | C15 H11 Br N4 O S |
| SMILES | S=C(Nc1ccccc1)N/N=C1\C(=O)Nc2c1cc(Br)cc2 |
| Title of publication | 1-(5-Bromo-2-oxoindolin-3-ylidene)-4-phenylthiosemicarbazide |
| Authors of publication | Bandeira, Katlen C. T.; Bresolin, Leandro; Näther, Christian; Jess, Inke; de Oliveira, Adriano Bof |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 8 |
| Pages of publication | o1337 - o1338 |
| a | 5.6882 ± 0.0003 Å |
| b | 18.4086 ± 0.0009 Å |
| c | 14.4668 ± 0.001 Å |
| α | 90° |
| β | 91.272 ± 0.008° |
| γ | 90° |
| Cell volume | 1514.47 ± 0.15 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0627 |
| Residual factor for significantly intense reflections | 0.0457 |
| Weighted residual factors for significantly intense reflections | 0.0979 |
| Weighted residual factors for all reflections included in the refinement | 0.1053 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238343.cif 2238343.hkl |
| 181305 | 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 2/23/83. |
2238343.cif 2238343.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. |
2238343.cif 2238343.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238343.cif 2238343.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238343.cif 2238343.hkl |
| 88184 | 2013-09-04 | cif/ Adding structures of 2238343 via cif-deposit CGI script. |
2238343.cif |
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Users of the data should acknowledge the original authors of the
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