Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2231253
Preview
| Coordinates | 2231253.cif |
|---|---|
| Structure factors | 2231253.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | 2,4-Dimethoxycarbonyl-3,5-diethylpyrrole |
|---|---|
| Chemical name | Dimethyl 3,5-diethyl-1<i>H</i>-pyrrole-2,4-dicarboxylate |
| Formula | C12 H17 N O4 |
| Calculated formula | C12 H17 N O4 |
| SMILES | COC(=O)c1c(c(c(CC)[nH]1)C(=O)OC)CC |
| Title of publication | Dimethyl 3,5-diethyl-1<i>H</i>-pyrrole-2,4-dicarboxylate |
| Authors of publication | Lu, Gui-Fen; Lin, Wen-Sheng; Zhu, Wei-Hua; Ou, Zhong-Ping |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o2097 |
| a | 4.4697 ± 0.0007 Å |
| b | 14.616 ± 0.002 Å |
| c | 19.784 ± 0.003 Å |
| α | 90° |
| β | 90.467 ± 0.002° |
| γ | 90° |
| Cell volume | 1292.4 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0468 |
| Residual factor for significantly intense reflections | 0.0408 |
| Weighted residual factors for significantly intense reflections | 0.1136 |
| Weighted residual factors for all reflections included in the refinement | 0.1177 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| 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. |
2231253.cif 2231253.hkl |
| 181234 | 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 2/23/12. |
2231253.cif 2231253.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. |
2231253.cif 2231253.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231253.cif 2231253.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. | 2231253.cif 2231253.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231253.cif 2231253.hkl |
| 27167 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231253 via cif-deposit CGI script. |
2231253.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.