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Information card for entry 2229020
Preview
| Coordinates | 2229020.cif |
|---|---|
| Structure factors | 2229020.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-[1-(4-Chlorobenzoyl)pyrrolidin-2-yl]-4,4,5,5-tetramethyl-4,5- dihydroimidazole-1-oxyl-3-oxide |
|---|---|
| Formula | C18 H23 Cl N3 O3 |
| Calculated formula | C18 H23 Cl N3 O3 |
| SMILES | Clc1ccc(cc1)C(=O)N1CCCC1C1=N(=O)C(C([N]1=O)(C)C)(C)C |
| Title of publication | 2-[1-(4-Chlorobenzoyl)pyrrolidin-2-yl]-4,4,5,5-tetramethyl-4,5-dihydroimidazole-1-oxyl-3-oxide |
| Authors of publication | Tian, Min; Xiang, Zhuo; Zhou, Si-Yuan; Jing, Lin-Lin; Wang, Hai-Bo; Sun, Xiao-Li |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | o425 |
| a | 11.6202 ± 0.0019 Å |
| b | 8.2694 ± 0.0013 Å |
| c | 20.315 ± 0.003 Å |
| α | 90° |
| β | 105.636 ± 0.002° |
| γ | 90° |
| Cell volume | 1879.9 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.1113 |
| Residual factor for significantly intense reflections | 0.0512 |
| Weighted residual factors for significantly intense reflections | 0.121 |
| Weighted residual factors for all reflections included in the refinement | 0.1522 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181211 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/90. |
2229020.cif 2229020.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2229020.cif 2229020.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229020.cif 2229020.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. | 2229020.cif 2229020.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229020.cif 2229020.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2229020.cif 2229020.hkl |
| 12038 | 2011-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2229020 via cif-deposit CGI script. |
2229020.cif |
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Users of the data should acknowledge the original authors of the
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