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Information card for entry 2233800
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| Coordinates | 2233800.cif |
|---|---|
| Structure factors | 2233800.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | L-tryptophan tris(p-nitrophenol) |
|---|---|
| Chemical name | L-Tryptophan 4-nitrophenol trisolvate |
| Formula | C29 H27 N5 O11 |
| Calculated formula | C29 H27 N5 O11 |
| SMILES | O=C([O-])[C@@H]([NH3+])Cc1c[nH]c2ccccc12.O=N(=O)c1ccc(O)cc1.O=N(=O)c1ccc(O)cc1.O=N(=O)c1ccc(O)cc1 |
| Title of publication | <small>L</small>-Tryptophan 4-nitrophenol trisolvate |
| Authors of publication | Rodrigues, V. H.; Costa, M. M. R. R.; Belsley, M.; de Matos Gomes, E. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o920 |
| a | 13.0321 ± 0.0009 Å |
| b | 6.7332 ± 0.0004 Å |
| c | 17.3091 ± 0.001 Å |
| α | 90° |
| β | 104.479 ± 0.003° |
| γ | 90° |
| Cell volume | 1470.6 ± 0.16 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0648 |
| Residual factor for significantly intense reflections | 0.0348 |
| Weighted residual factors for significantly intense reflections | 0.0876 |
| Weighted residual factors for all reflections included in the refinement | 0.1005 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| 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. |
2233800.cif 2233800.hkl |
| 181260 | 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 2/23/38. |
2233800.cif 2233800.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. |
2233800.cif 2233800.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233800.cif 2233800.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. | 2233800.cif 2233800.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233800.cif 2233800.hkl |
| 51051 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233800 via cif-deposit CGI script. |
2233800.cif |
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Users of the data should acknowledge the original authors of the
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