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Information card for entry 2228366
Preview
| Coordinates | 2228366.cif |
|---|---|
| Structure factors | 2228366.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | Benzyl <i>N</i>-[(<i>S</i>)-2-hydroxy-1-({[(<i>E</i>)-2-hydroxy- 4-methoxybenzylidene]hydrazinyl}carbonyl)ethyl]carbamate |
|---|---|
| Formula | C19 H21 N3 O6 |
| Calculated formula | C19 H21 N3 O6 |
| SMILES | Oc1c(ccc(OC)c1)/C=N/NC(=O)[C@@H](NC(=O)OCc1ccccc1)CO |
| Title of publication | Benzyl <i>N</i>-[(<i>S</i>)-2-hydroxy-1-({[(<i>E</i>)-2-hydroxy-4-methoxybenzylidene]hydrazinyl}carbonyl)ethyl]carbamate |
| Authors of publication | de Souza, Marcus V. N.; Pinheiro, Alessandra C.; Tiekink, Edward R. T.; Wardell, Solange M. S. V.; Wardell, James L. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3253 - o3254 |
| a | 5.1634 ± 0.0002 Å |
| b | 32.3173 ± 0.0011 Å |
| c | 5.703 ± 0.0002 Å |
| α | 90° |
| β | 103.918 ± 0.002° |
| γ | 90° |
| Cell volume | 923.7 ± 0.06 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.037 |
| Residual factor for significantly intense reflections | 0.032 |
| Weighted residual factors for significantly intense reflections | 0.074 |
| Weighted residual factors for all reflections included in the refinement | 0.078 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2228366.cif 2228366.hkl |
| 201978 | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2228366.cif 2228366.hkl |
| 181204 | 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 2/22/83. |
2228366.cif 2228366.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2228366.cif 2228366.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228366.cif 2228366.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. | 2228366.cif 2228366.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228366.cif 2228366.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228366.cif 2228366.hkl |
| 5780 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228362, 2228363, 2228364, 2228365, 2228366, 2228367, 2228368, 2228369, 2228370, 2228371 via cif-deposit CGI script. |
2228366.cif |
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Users of the data should acknowledge the original authors of the
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