Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2237802
Preview
| Coordinates | 2237802.cif |
|---|---|
| Structure factors | 2237802.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Acetoxy-γ-valerolactone |
|---|---|
| Chemical name | 2-Methyl-5-oxotetrahydrofuran-2-yl acetate |
| Formula | C7 H10 O4 |
| Calculated formula | C7 H10 O4 |
| SMILES | O1C(OC(=O)C)(C)CCC1=O |
| Title of publication | Acetoxy-γ-valerolactone |
| Authors of publication | Tristram, Cameron; Gainsford, Graeme J.; Hinkley, Simon |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | o952 |
| a | 5.86715 ± 0.00015 Å |
| b | 12.728 ± 0.0003 Å |
| c | 10.2756 ± 0.0003 Å |
| α | 90° |
| β | 106.02 ± 0.003° |
| γ | 90° |
| Cell volume | 737.55 ± 0.04 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0346 |
| Residual factor for significantly intense reflections | 0.0316 |
| Weighted residual factors for significantly intense reflections | 0.0809 |
| Weighted residual factors for all reflections included in the refinement | 0.0835 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
2237802.cif 2237802.hkl |
| 181300 | 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 2/23/78. |
2237802.cif 2237802.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. |
2237802.cif 2237802.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237802.cif 2237802.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237802.cif 2237802.hkl |
| 86466 | 2013-07-11 | cif/ Adding structures of 2237802 via cif-deposit CGI script. |
2237802.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.