Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2236953
Preview
| Coordinates | 2236953.cif |
|---|---|
| Structure factors | 2236953.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Common name | N-(2-Furoyl)-N'-(2-pyrimidyl)thiourea |
|---|---|
| Chemical name | 3-[(Furan-2-yl)carbonyl]-1-(pyrimidin-2-yl)thiourea |
| Formula | C10 H8 N4 O2 S |
| Calculated formula | C10 H8 N4 O2 S |
| SMILES | S=C(NC(=O)c1occc1)Nc1ncccn1 |
| Title of publication | 3-[(Furan-2-yl)carbonyl]-1-(pyrimidin-2-yl)thiourea |
| Authors of publication | Singh, Durga P.; Pratap, Seema; Gupta, Sushil K.; Butcher, Ray J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | o3300 - o3301 |
| a | 5.6962 ± 0.0002 Å |
| b | 21.053 ± 0.0007 Å |
| c | 8.7901 ± 0.0003 Å |
| α | 90° |
| β | 95.559 ± 0.003° |
| γ | 90° |
| Cell volume | 1049.17 ± 0.06 Å3 |
| Cell temperature | 122.9 ± 0.2 K |
| Ambient diffraction temperature | 122.9 ± 0.2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0389 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for significantly intense reflections | 0.1065 |
| Weighted residual factors for all reflections included in the refinement | 0.1075 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 1.54178 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. |
2236953.cif 2236953.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2236953.cif 2236953.hkl |
| 181291 | 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 2/23/69. |
2236953.cif 2236953.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. |
2236953.cif 2236953.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236953.cif 2236953.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2236953.cif 2236953.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236953.cif 2236953.hkl |
| 71217 | 2013-01-18 | cif/ Adding structures of 2236953 via cif-deposit CGI script. |
2236953.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.