Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2240103
Preview
| Coordinates | 2240103.cif |
|---|---|
| Structure factors | 2240103.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 6-(chloromethyl)-4-(4-chlorophenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate |
|---|---|
| Formula | C14 H14 Cl2 N2 O3 |
| Calculated formula | C14 H14 Cl2 N2 O3 |
| Title of publication | Crystal structure of ethyl 6-(chloromethyl)-4-(4-chlorophenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate |
| Authors of publication | Bharanidharan, S.; Saleem, H.; Gunasekaran, B.; Padusha, M. Syed Ali; Suresh, M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | o1185 - o1186 |
| a | 7.4698 ± 0.0003 Å |
| b | 9.1436 ± 0.0003 Å |
| c | 12.6085 ± 0.0004 Å |
| α | 107.147 ± 0.002° |
| β | 99.941 ± 0.002° |
| γ | 105.331 ± 0.002° |
| Cell volume | 763.71 ± 0.05 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0783 |
| Residual factor for significantly intense reflections | 0.0535 |
| Weighted residual factors for significantly intense reflections | 0.1321 |
| Weighted residual factors for all reflections included in the refinement | 0.1534 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181901 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/01 |
2240103.cif 2240103.hkl |
| 181321 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/01. |
2240103.cif 2240103.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2240103.cif 2240103.hkl |
| 125885 | 2014-10-26 | cif/ hkl/ Adding structures of 2240103 via cif-deposit CGI script. |
2240103.cif 2240103.hkl |
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.