Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2017791
Preview
| Coordinates | 2017791.cif |
|---|---|
| Structure factors | 2017791.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 7-Amino-2-methylsulfanyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidine-6-carboxylic acid monohydrate |
|---|---|
| Formula | C7 H9 N5 O3 S |
| Calculated formula | C7 H9 N5 O3 S |
| SMILES | S(c1nn2c(n1)ncc(c2N)C(=O)O)C.O |
| Title of publication | 7-Amino-2-methylsulfanyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidine-6-carboxylic acid as the dimethylformamide and water monosolvates at 293K |
| Authors of publication | Canfora, Loredana; Pillet, Sebastien; Espinosa, Enrique; Ruisi, Giuseppe |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 10 |
| Pages of publication | o503 - o507 |
| a | 4.0134 ± 0.0003 Å |
| b | 20.3287 ± 0.0012 Å |
| c | 12.6897 ± 0.0007 Å |
| α | 90° |
| β | 107.039 ± 0.006° |
| γ | 90° |
| Cell volume | 989.87 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0463 |
| Residual factor for significantly intense reflections | 0.0369 |
| Weighted residual factors for significantly intense reflections | 0.1046 |
| Weighted residual factors for all reflections included in the refinement | 0.1075 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2017791.cif 2017791.hkl |
| 180846 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/77. |
2017791.cif 2017791.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2017791.cif 2017791.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017791.cif 2017791.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. | 2017791.cif 2017791.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017791.cif 2017791.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2017791.cif 2017791.hkl |
| 4099 | 2010-12-16 | ../uploads/cif-deposit/cod/cif Adding structures of 2017791 via cif-deposit CGI script. |
2017791.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.