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Information card for entry 2236061
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| Coordinates | 2236061.cif |
|---|---|
| Structure factors | 2236061.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Common name | N-Acetyl-3,5-dibromo-L-tyrosine hemihydrate |
|---|---|
| Chemical name | <i>N</i>-Acetyl-3,5-dibromo-<i>L</i>-tyrosine hemihydrate |
| Formula | C11 H12 Br2 N O4.5 |
| Calculated formula | C11 H12 Br2 N O4.5 |
| SMILES | Brc1c(c(Br)cc(c1)C[C@@H](C(=O)O)NC(=O)C)O.O |
| Title of publication | <i>N</i>-Acetyl-3,5-dibromo-<small>L</small>-tyrosine hemihydrate |
| Authors of publication | Bovonsombat, Pakorn; Snyder, John; Caruso, Francesco; Rossi, Miriam |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | o2601 - o2602 |
| a | 7.1095 ± 0.0003 Å |
| b | 22.5186 ± 0.0009 Å |
| c | 8.6486 ± 0.0004 Å |
| α | 90° |
| β | 105.946 ± 0.001° |
| γ | 90° |
| Cell volume | 1331.33 ± 0.1 Å3 |
| Cell temperature | 125 ± 2 K |
| Ambient diffraction temperature | 125 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0266 |
| Residual factor for significantly intense reflections | 0.0223 |
| Weighted residual factors for significantly intense reflections | 0.0467 |
| Weighted residual factors for all reflections included in the refinement | 0.0479 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.918 |
| 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. |
2236061.cif 2236061.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2236061.cif 2236061.hkl |
| 181282 | 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 2/23/60. |
2236061.cif 2236061.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2236061.cif 2236061.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236061.cif 2236061.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. | 2236061.cif 2236061.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. |
2236061.cif 2236061.hkl |
| 69599 | 2012-12-21 | cif/ Adding structures of 2236061 via cif-deposit CGI script. |
2236061.cif |
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Users of the data should acknowledge the original authors of the
structural data.