Crystallography Open Database
| COD Home |
|---|
| Accessing COD Data |
|---|
| Add Your Data |
|---|
| Documentation |
|---|
CIF Information Card
Information card for 2013873
2013872 << 2013873 >> 2013874Preview
|
Coordinates |
2013873.cif |
|
Structure factors |
2013873.hkl |
Structure parameters
| Formula | - C15 H21 N3 O3 S - |
| Calculated formula | - C15 H21 N3 O3 S - |
| Title of publication | 4-Amino-1-methyl-5-(2-hydroxy-4,4-dimethyl-2-oxocyclohexenylmethyl)- 2-(methylsulfanyl)pyrimidin-6(1H)-one: hydrogen-bonded chains are π-stacked in pairs |
| Authors of publication | Low, John N.; Cobo, Justo; Cruz, Silvia; Quiroga, Jairo; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica, Section C |
| Year of publication | 2004 |
| Journal volume | 60 |
| Pages of publication | o191 - o193 |
| a | 7.5524 ± 0.0002 Å |
| b | 7.137 ± 0.0003 Å |
| c | 28.6208 ± 0.0011 Å |
| α | 90° |
| β | 93.128 ± 0.002° |
| γ | 90° |
| Cell volume | 1540.4 ± 0.1 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Hermann-Mauguin symmetry space group | P 1 21/n 1 |
| Hall symmetry space group | -P 2yn |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |