Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4504087
Preview
| Coordinates | 4504087.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C6 H10 N2 O2 |
|---|---|
| Calculated formula | C6 H10 N2 O2 |
| SMILES | C1(=O)N(CCC1)CC(=O)N |
| Title of publication | High-Pressure Studies of Pharmaceuticals: An Exploration of the Behavior of Piracetam |
| Authors of publication | Fabbiani, Francesca P. A.; Allan, David R.; David, William I. F.; Davidson, Alistair J.; Lennie, Alistair R.; Parsons, Simon; Pulham, Colin R.; Warren, John E. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2007 |
| Journal volume | 7 |
| Journal issue | 6 |
| Pages of publication | 1115 |
| a | 6.169 ± 0.002 Å |
| b | 6.1602 ± 0.0011 Å |
| c | 8.287 ± 0.003 Å |
| α | 80.41 ± 0.03° |
| β | 115.33 ± 0.03° |
| γ | 91.15 ± 0.02° |
| Cell volume | 280.21 ± 0.16 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 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 | 0.1108 |
| Residual factor for significantly intense reflections | 0.0915 |
| Weighted residual factors for all reflections | 0.2401 |
| Weighted residual factors for significantly intense reflections | 0.2204 |
| Weighted residual factors for all reflections included in the refinement | 0.2401 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0636 |
| Diffraction radiation wavelength | 0.6765 Å |
| Diffraction radiation type | Synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4504087.cif |
| 179575 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/40. |
4504087.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504087.cif |
| 44913 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 4504083, 4504084, 4504085, 4504086, 4504087, 4504088 via cif-deposit CGI script. |
4504087.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.