Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2232301
Preview
| Coordinates | 2232301.cif |
|---|---|
| Structure factors | 2232301.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 1'-Methyl-4'-[4-(trifluoromethyl)phenyl]dispiro[indan-2,2'-pyrrolidine- 3',2''-indan]-1,3,1''-trione |
|---|---|
| Formula | C28 H20 F3 N O3 |
| Calculated formula | C28 H20 F3 N O3 |
| SMILES | FC(F)(F)c1ccc([C@H]2CN(C3(C(=O)c4ccccc4C3=O)[C@]32Cc2ccccc2C3=O)C)cc1.FC(F)(F)c1ccc([C@@H]2CN(C3(C(=O)c4ccccc4C3=O)[C@@]32Cc2ccccc2C3=O)C)cc1 |
| Title of publication | 1'-Methyl-4'-[4-(trifluoromethyl)phenyl]dispiro[indan-2,2'-pyrrolidine-3',2''-indan]-1,3,1''-trione |
| Authors of publication | Wei, Ang Chee; Ali, Mohamed Ashraf; Choon, Tan Soo; Hemamalini, Madhukar; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o3125 |
| a | 7.807 ± 0.0002 Å |
| b | 22.0878 ± 0.0005 Å |
| c | 13.1278 ± 0.0003 Å |
| α | 90° |
| β | 101.42 ± 0.002° |
| γ | 90° |
| Cell volume | 2218.93 ± 0.09 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 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 | 0.1336 |
| Residual factor for significantly intense reflections | 0.0703 |
| Weighted residual factors for significantly intense reflections | 0.1345 |
| Weighted residual factors for all reflections included in the refinement | 0.1615 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2232301.cif 2232301.hkl |
| 181245 | 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 2/23/23. |
2232301.cif 2232301.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. |
2232301.cif 2232301.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232301.cif 2232301.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. | 2232301.cif 2232301.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232301.cif 2232301.hkl |
| 30956 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232301 via cif-deposit CGI script. |
2232301.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.