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Information card for entry 2232107
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| Coordinates | 2232107.cif |
|---|---|
| Structure factors | 2232107.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,2-Diethyl 4-methyl 5-(4-nitrophenyl)-4-phenylpyrrolidine-2,2,4-tricarboxylate |
|---|---|
| Formula | C24 H26 N2 O8 |
| Calculated formula | C24 H26 N2 O8 |
| SMILES | O(C(=O)C1(N[C@@H]([C@](C1)(c1ccccc1)C(=O)OC)c1ccc(N(=O)=O)cc1)C(=O)OCC)CC |
| Title of publication | 2,2-Diethyl 4-methyl 5-(4-nitrophenyl)-4-phenylpyrrolidine-2,2,4-tricarboxylate |
| Authors of publication | He, Long |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | o2593 |
| a | 9.7948 ± 0.0001 Å |
| b | 10.9356 ± 0.0002 Å |
| c | 22.324 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2391.17 ± 0.06 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0258 |
| Residual factor for significantly intense reflections | 0.0254 |
| Weighted residual factors for significantly intense reflections | 0.0676 |
| Weighted residual factors for all reflections included in the refinement | 0.0678 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181243 (current) | 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 2/23/21. |
2232107.cif 2232107.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. |
2232107.cif 2232107.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232107.cif 2232107.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. | 2232107.cif 2232107.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2232107.cif 2232107.hkl |
| 29401 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232107 via cif-deposit CGI script. |
2232107.cif |
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Users of the data should acknowledge the original authors of the
structural data.