Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2235294
Preview
| Coordinates | 2235294.cif |
|---|---|
| Structure factors | 2235294.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-{[3-(2-Chloro-3,3,3-trifluoroprop-1-enyl)-2,2- dimethylcyclopropan-1-yl]carbonyl}-3-(methylsulfonyl)imidazolidin-2-one |
|---|---|
| Formula | C13 H16 Cl F3 N2 O4 S |
| Calculated formula | C13 H16 Cl F3 N2 O4 S |
| SMILES | FC(F)(F)/C(=C/[C@H]1C(C)([C@H]1C(=O)N1C(=O)N(S(=O)(=O)C)CC1)C)Cl.FC(F)(F)/C(=C/[C@@H]1C(C)([C@@H]1C(=O)N1C(=O)N(S(=O)(=O)C)CC1)C)Cl |
| Title of publication | 1-{[3-(2-Chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropan-1-yl]carbonyl}-3-(methylsulfonyl)imidazolidin-2-one |
| Authors of publication | Sun, Na-Bo; Rao, Guo-Wu; Chu, Jian-Bo |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o1744 |
| a | 15.404 ± 0.004 Å |
| b | 9.483 ± 0.002 Å |
| c | 11.858 ± 0.003 Å |
| α | 90° |
| β | 103.464 ± 0.004° |
| γ | 90° |
| Cell volume | 1684.6 ± 0.7 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0698 |
| Residual factor for significantly intense reflections | 0.0616 |
| Weighted residual factors for significantly intense reflections | 0.1684 |
| Weighted residual factors for all reflections included in the refinement | 0.1749 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.111 |
| 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. |
2235294.cif 2235294.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. |
2235294.cif 2235294.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. |
2235294.cif 2235294.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235294.cif 2235294.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. | 2235294.cif 2235294.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235294.cif 2235294.hkl |
| 61978 | 2012-07-05 | cif/ Adding structures of 2235294 via cif-deposit CGI script. |
2235294.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.