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Information card for entry 2236019
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| Coordinates | 2236019.cif |
|---|---|
| Structure factors | 2236019.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 2,2-Diethyl 3,4-dimethyl 5-(4-cyanophenyl)pyrrolidine-2,2,3,4-tetracarboxylate |
|---|---|
| Formula | C21 H24 N2 O8 |
| Calculated formula | C21 H24 N2 O8 |
| SMILES | O(C(=O)[C@@H]1[C@@H](NC([C@H]1C(=O)OC)(C(=O)OCC)C(=O)OCC)c1ccc(cc1)C#N)C |
| Title of publication | 2,2-Diethyl 3,4-dimethyl 5-(4-cyanophenyl)pyrrolidine-2,2,3,4-tetracarboxylate |
| Authors of publication | He, Long |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2363 |
| a | 8.472 ± 0.0002 Å |
| b | 10.3043 ± 0.0002 Å |
| c | 25.8774 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2259.05 ± 0.08 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0595 |
| Residual factor for significantly intense reflections | 0.05 |
| Weighted residual factors for significantly intense reflections | 0.1341 |
| Weighted residual factors for all reflections included in the refinement | 0.1413 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 1.54184 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. |
2236019.cif 2236019.hkl |
| 181282 | 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 2/23/60. |
2236019.cif 2236019.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. |
2236019.cif 2236019.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236019.cif 2236019.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. | 2236019.cif 2236019.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2236019.cif 2236019.hkl |
| 66107 | 2012-09-06 | cif/ Adding structures of 2236019 via cif-deposit CGI script. |
2236019.cif |
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Users of the data should acknowledge the original authors of the
structural data.