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Information card for entry 2231121
Preview
| Coordinates | 2231121.cif |
|---|---|
| Structure factors | 2231121.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | <i>tert</i>-Butyl <i>N</i>-((1<i>S</i>)-2-hydroxy-1-{<i>N</i>'-[(1<i>E</i>)-2-hydroxy-4- methoxybenzylidene]hydrazinecarbonyl}ethyl)carbamate |
|---|---|
| Formula | C16 H23 N3 O6 |
| Calculated formula | C16 H23 N3 O6 |
| SMILES | Oc1c(ccc(OC)c1)C=NNC(=O)[C@@H](NC(=O)OC(C)(C)C)CO |
| Title of publication | <i>tert</i>-Butyl <i>N</i>-((1<i>S</i>)-2-hydroxy-1-{<i>N</i>'-[(<i>E</i>)-2-hydroxy-4-methoxybenzylidene]hydrazinecarbonyl}ethyl)carbamate |
| Authors of publication | Wardell, James L.; de Souza, Marcus V. N.; Pinheiro, Alessandra C.; Tiekink, Edward R. T.; Wardell, Solange M. S. V. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o1888 - o1889 |
| a | 5.3101 ± 0.0014 Å |
| b | 5.7301 ± 0.0013 Å |
| c | 14.651 ± 0.004 Å |
| α | 80.364 ± 0.016° |
| β | 84.788 ± 0.011° |
| γ | 74.845 ± 0.015° |
| Cell volume | 423.7 ± 0.19 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0745 |
| Residual factor for significantly intense reflections | 0.0619 |
| Weighted residual factors for significantly intense reflections | 0.1494 |
| Weighted residual factors for all reflections included in the refinement | 0.1582 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 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. |
2231121.cif 2231121.hkl |
| 181233 | 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 2/23/11. |
2231121.cif 2231121.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. |
2231121.cif 2231121.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231121.cif 2231121.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. | 2231121.cif 2231121.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231121.cif 2231121.hkl |
| 27028 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231121 via cif-deposit CGI script. |
2231121.cif |
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Users of the data should acknowledge the original authors of the
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