Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2226228
Preview
| Coordinates | 2226228.cif |
|---|---|
| Structure factors | 2226228.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (3a<i>R</i>*,6<i>S</i>*,7<i>S</i>*,7a<i>R</i>*)-2-(4-Methoxybenzyl)-7- (4-nitrophenyl)-6-phenyl-3a,6,7,7a-tetrahydroisoindolin-1-one |
|---|---|
| Formula | C28 H26 N2 O4 |
| Calculated formula | C28 H26 N2 O4 |
| SMILES | O=C1[C@@H]2[C@@H](c3ccc(cc3)N(=O)=O)[C@@H](c3ccccc3)C=C[C@H]2CN1Cc1ccc(OC)cc1.O=C1[C@H]2[C@H](c3ccc(cc3)N(=O)=O)[C@H](c3ccccc3)C=C[C@@H]2CN1Cc1ccc(OC)cc1 |
| Title of publication | (3a<i>R</i>*,6<i>S</i>*,7<i>S</i>*,7a<i>R</i>*)-2-(4-Methoxybenzyl)-7-(4-nitrophenyl)-6-phenyl-3a,6,7,7a-tetrahydroisoindolin-1-one |
| Authors of publication | Zhao, Jian; Wu, Jin-Long |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 6 |
| Pages of publication | o1387 |
| a | 5.4369 ± 0.0004 Å |
| b | 12.2662 ± 0.0007 Å |
| c | 18.149 ± 0.001 Å |
| α | 79.633 ± 0.001° |
| β | 84.036 ± 0.002° |
| γ | 80.325 ± 0.002° |
| Cell volume | 1170.27 ± 0.13 Å3 |
| Cell temperature | 296 ± 1 K |
| Ambient diffraction temperature | 296 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0749 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.0929 |
| Weighted residual factors for all reflections included in the refinement | 0.1225 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2226228.cif 2226228.hkl |
| 181183 | 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 2/22/62. |
2226228.cif 2226228.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2226228.cif 2226228.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226228.cif 2226228.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. | 2226228.cif 2226228.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226228.cif 2226228.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2226228.cif 2226228.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226228.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.