Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4026754
Preview
| Coordinates | 4026754.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | Methyl 2-{2-[4-(2-tert-butoxy-2-oxoethyl)phenyl]hydrazinyl}-2-methylpropanoate |
|---|---|
| Formula | C17 H26 N2 O4 |
| Calculated formula | C17 H26 N2 O4 |
| SMILES | c1(ccc(cc1)CC(=O)OC(C)(C)C)NNC(C)(C)C(=O)OC |
| Title of publication | Synthesis of Mutual Azo Prodrugs of Anti-inflammatory Agents and Peptides Facilitated by α-Aminoisobutyric Acid |
| Authors of publication | David A. Kennedy; Nagarajan Vembu; Frank R. Fronczek; Marc Devocelle |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2011 |
| Journal volume | 76 |
| Pages of publication | 9641 - 9647 |
| a | 5.7594 ± 0.001 Å |
| b | 9.521 ± 0.002 Å |
| c | 16.404 ± 0.003 Å |
| α | 78.73 ± 0.013° |
| β | 81.125 ± 0.012° |
| γ | 83.834 ± 0.012° |
| Cell volume | 868.8 ± 0.3 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| 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 | 0.0472 |
| Weighted residual factors for significantly intense reflections | 0.1022 |
| Weighted residual factors for all reflections included in the refinement | 0.1151 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4026754.cif |
| 178446 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/67. |
4026754.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4026754.cif |
| 40829 | 2012-03-08 | ../uploads/cif-deposit/cod/cif Adding structures of 4026754 via cif-deposit CGI script. |
4026754.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.