Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7206419
Preview
| Coordinates | 7206419.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | propallylonal, noctal, nostal, quietal, ibomal |
|---|---|
| Chemical name | 5-Isopropyl-5-(2-bromoallyl)-barbituric acid |
| Formula | C10 H13 Br N2 O3 |
| Calculated formula | C10 H13 Br N2 O3 |
| SMILES | BrC(=C)CC1(C(=O)NC(=O)NC1=O)C(C)C |
| Title of publication | Barbiturates with hydrogen-bonded layer and framework structures |
| Authors of publication | Gelbrich, Thomas; Rossi, Denise; Häfele, Clemens A.; Griesser, Ulrich J. |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 17 |
| Pages of publication | 5502 |
| a | 8.0916 ± 0.0003 Å |
| b | 11.3472 ± 0.0005 Å |
| c | 13.267 ± 0.0004 Å |
| α | 90° |
| β | 105.773 ± 0.002° |
| γ | 90° |
| Cell volume | 1172.27 ± 0.08 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0671 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.092 |
| Weighted residual factors for all reflections included in the refinement | 0.0992 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180395 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/64. |
7206419.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206419.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206419.cif |
| 27364 | 2011-10-03 | ../uploads/cif-deposit/cod/cif Adding structures of 7206419, 7206420, 7206421, 7206422, 7206423 via cif-deposit CGI script. |
7206419.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.