Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2230680
Preview
| Coordinates | 2230680.cif |
|---|---|
| Structure factors | 2230680.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>)- 4-methoxybenzylidene]hydrazinecarbonyl}ethyl)carbamate |
|---|---|
| Formula | C16 H23 N3 O5 |
| Calculated formula | C16 H23 N3 O5 |
| SMILES | O(c1ccc(cc1)C=NNC(=O)[C@@H](NC(=O)OC(C)(C)C)CO)C |
| Title of publication | <i>tert</i>-Butyl <i>N</i>-((1<i>S</i>)-2-hydroxy-1-{<i>N</i>'-[(1<i>E</i>)-4-methoxybenzylidene]hydrazinecarbonyl}ethyl)carbamate |
| Authors of publication | Pinheiro, Alessandra C.; de Souza, Marcus V. N.; Tiekink, Edward R. T.; Wardell, Solange M. S. V.; Wardell, James L. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | o1805 - o1806 |
| a | 5.3323 ± 0.0004 Å |
| b | 5.72 ± 0.0004 Å |
| c | 14.3319 ± 0.001 Å |
| α | 79.919 ± 0.004° |
| β | 83.686 ± 0.004° |
| γ | 76.505 ± 0.004° |
| Cell volume | 417.41 ± 0.05 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 | 0.0653 |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.1033 |
| Weighted residual factors for all reflections included in the refinement | 0.1133 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| 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. |
2230680.cif 2230680.hkl |
| 181228 | 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 2/23/06. |
2230680.cif 2230680.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. |
2230680.cif 2230680.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230680.cif 2230680.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. | 2230680.cif 2230680.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230680.cif 2230680.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2230680.cif 2230680.hkl |
| 22995 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230680 via cif-deposit CGI script. |
2230680.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.