Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2235035
Preview
| Coordinates | 2235035.cif |
|---|---|
| Structure factors | 2235035.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | 2,6-Bis-(methyl-DL-alanylcarbonyl)pyridine carboxylate |
|---|---|
| Chemical name | Methyl 2-{6-[(1-methoxy-1-oxopropan-2-yl)aminocarbonyl]pyridine-2- carboxamido}propanoate |
| Formula | C15 H19 N3 O6 |
| Calculated formula | C15 H19 N3 O6 |
| SMILES | O=C(N[C@H](C(=O)OC)C)c1nc(ccc1)C(=O)N[C@H](C(=O)OC)C.O=C(N[C@@H](C(=O)OC)C)c1nc(ccc1)C(=O)N[C@@H](C(=O)OC)C |
| Title of publication | Methyl 2-{6-[(1-methoxy-1-oxopropan-2-yl)aminocarbonyl]pyridine-2-carboxamido}propanoate |
| Authors of publication | Al-Omar, Mohamed A.; Amr, Abdel-Galil E.; Ghabbour, Hazem A.; Chia, Tze Shyang; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o1837 - o1838 |
| a | 8.9735 ± 0.0003 Å |
| b | 20.7073 ± 0.0008 Å |
| c | 10.4048 ± 0.0005 Å |
| α | 90° |
| β | 122.901 ± 0.003° |
| γ | 90° |
| Cell volume | 1623.29 ± 0.13 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0673 |
| Residual factor for significantly intense reflections | 0.0532 |
| Weighted residual factors for significantly intense reflections | 0.176 |
| Weighted residual factors for all reflections included in the refinement | 0.1922 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
2235035.cif 2235035.hkl |
| 181272 | 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 2/23/50. |
2235035.cif 2235035.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. |
2235035.cif 2235035.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235035.cif 2235035.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. | 2235035.cif 2235035.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235035.cif 2235035.hkl |
| 61683 | 2012-07-05 | cif/ Adding structures of 2235035 via cif-deposit CGI script. |
2235035.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.