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Information card for entry 4026756
Preview
| Coordinates | 4026756.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | Methyl 2-{(E)-[4-(2-tert-butoxy-2-oxoethyl)phenyl]diazenyl}-2-methyl propanoate |
|---|---|
| Formula | C17 H24 N2 O4 |
| Calculated formula | C17 H24 N2 O4 |
| SMILES | O=C(OC)C(N=Nc1ccc(cc1)CC(=O)OC(C)(C)C)(C)C |
| 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 | 9.1381 ± 0.0006 Å |
| b | 23.089 ± 0.0009 Å |
| c | 8.4213 ± 0.0006 Å |
| α | 90° |
| β | 95.317 ± 0.003° |
| γ | 90° |
| Cell volume | 1769.16 ± 0.18 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0893 |
| Residual factor for significantly intense reflections | 0.0783 |
| Weighted residual factors for significantly intense reflections | 0.2334 |
| Weighted residual factors for all reflections included in the refinement | 0.2472 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.106 |
| 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. |
4026756.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. |
4026756.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4026756.cif |
| 40831 | 2012-03-08 | ../uploads/cif-deposit/cod/cif Adding structures of 4026756 via cif-deposit CGI script. |
4026756.cif |
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Users of the data should acknowledge the original authors of the
structural data.