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Information card for entry 2235273
Preview
| Coordinates | 2235273.cif |
|---|---|
| Structure factors | 2235273.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 2-<i>tert</i>-Butyl 4-methyl 3,5-dimethyl-1<i>H</i>-pyrrole-2,4-dicarboxylate |
|---|---|
| Formula | C13 H19 N O4 |
| Calculated formula | C13 H19 N O4 |
| SMILES | COC(=O)c1c(c(C(=O)OC(C)(C)C)[nH]c1C)C |
| Title of publication | 2-<i>tert</i>-Butyl 4-methyl 3,5-dimethyl-1<i>H</i>-pyrrole-2,4-dicarboxylate |
| Authors of publication | Cai, Hong-Xin; Zhang, Zhao-Po |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o1697 |
| a | 11.788 ± 0.004 Å |
| b | 17.045 ± 0.006 Å |
| c | 7.229 ± 0.002 Å |
| α | 90° |
| β | 106.42 ± 0.007° |
| γ | 90° |
| Cell volume | 1393.3 ± 0.8 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 | 0.122 |
| Residual factor for significantly intense reflections | 0.0705 |
| Weighted residual factors for significantly intense reflections | 0.2057 |
| Weighted residual factors for all reflections included in the refinement | 0.25 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2235273.cif 2235273.hkl |
| 201979 | 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. |
2235273.cif 2235273.hkl |
| 181274 | 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 2/23/52. |
2235273.cif 2235273.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. |
2235273.cif 2235273.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235273.cif 2235273.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. | 2235273.cif 2235273.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235273.cif 2235273.hkl |
| 61957 | 2012-07-05 | cif/ Adding structures of 2235273 via cif-deposit CGI script. |
2235273.cif |
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Users of the data should acknowledge the original authors of the
structural data.