Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2238567
Preview
| Coordinates | 2238567.cif |
|---|---|
| Structure factors | 2238567.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-[2-(3-Methoxyphenyl)ethyl]pyrrolidine-2,5-dione |
|---|---|
| Formula | C13 H15 N O3 |
| Calculated formula | C13 H15 N O3 |
| SMILES | COc1cccc(c1)CCN1C(=O)CCC1=O |
| Title of publication | 1-[2-(3-Methoxyphenyl)ethyl]pyrrolidine-2,5-dione |
| Authors of publication | Fatima, Zeenat; Selvakumar, Jayaraman; Srinivasan, Thothadri; Velmurugan, Devadasan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | o1489 |
| a | 12.8719 ± 0.0009 Å |
| b | 12.5878 ± 0.0008 Å |
| c | 7.4523 ± 0.0005 Å |
| α | 90° |
| β | 90.831 ± 0.003° |
| γ | 90° |
| Cell volume | 1207.36 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0398 |
| Residual factor for significantly intense reflections | 0.0351 |
| Weighted residual factors for significantly intense reflections | 0.0921 |
| Weighted residual factors for all reflections included in the refinement | 0.0966 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| 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. |
2238567.cif 2238567.hkl |
| 181307 | 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 2/23/85. |
2238567.cif 2238567.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2238567.cif 2238567.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238567.cif 2238567.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238567.cif 2238567.hkl |
| 88711 | 2013-10-02 | cif/ Adding structures of 2238567 via cif-deposit CGI script. |
2238567.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.