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Information card for entry 2230427
Preview
| Coordinates | 2230427.cif |
|---|---|
| Structure factors | 2230427.hkl |
| Original IUCr paper | HTML |
| Chemical name | Methyl 3-(4-chlorophenyl)-2-(1,3-dimethyl-2,5-dioxo-4-phenylimidazolidin- 4-yl)-3-oxopropanoate |
|---|---|
| Formula | C21 H19 Cl N2 O5 |
| Calculated formula | C21 H19 Cl N2 O5 |
| SMILES | c1(ccc(cc1)Cl)C(=O)[C@H](C(=O)OC)[C@@]1(C(=O)N(C(=O)N1C)C)c1ccccc1.c1(ccc(cc1)Cl)C(=O)[C@@H](C(=O)OC)[C@]1(C(=O)N(C(=O)N1C)C)c1ccccc1 |
| Title of publication | Methyl 3-(4-chlorophenyl)-2-(1,3-dimethyl-2,5-dioxo-4-phenylimidazolidin-4-yl)-3-oxopropanoate |
| Authors of publication | Zhang, Dongxue; Deng, Cong; Yang, Yan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | o1508 |
| a | 11.4644 ± 0.0011 Å |
| b | 12.0231 ± 0.0012 Å |
| c | 15.1184 ± 0.0015 Å |
| α | 90° |
| β | 101.731 ± 0.002° |
| γ | 90° |
| Cell volume | 2040.4 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0776 |
| Residual factor for significantly intense reflections | 0.0694 |
| Weighted residual factors for significantly intense reflections | 0.1583 |
| Weighted residual factors for all reflections included in the refinement | 0.1636 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.174 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181226 (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 2/23/04. |
2230427.cif 2230427.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. |
2230427.cif 2230427.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230427.cif 2230427.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. | 2230427.cif 2230427.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230427.cif 2230427.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230427.cif 2230427.hkl |
| 22412 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230427 via cif-deposit CGI script. |
2230427.cif |
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Users of the data should acknowledge the original authors of the
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