Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2237794
Preview
| Coordinates | 2237794.cif |
|---|---|
| Structure factors | 2237794.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 5-(2-Cyanobenzyl)-4,5,6,7-tetrahydrothieno[3,2-<i>c</i>]pyridin-2-yl acetate |
|---|---|
| Formula | C17 H16 N2 O2 S |
| Calculated formula | C17 H16 N2 O2 S |
| SMILES | N#Cc1ccccc1CN1CCc2c(C1)cc(s2)OC(=O)C |
| Title of publication | 5-(2-Cyanobenzyl)-4,5,6,7-tetrahydrothieno[3,2-<i>c</i>]pyridin-2-yl acetate |
| Authors of publication | Xie, Xiao-Shuai; Mu, Shuai; Liu, Ying; Liu, Deng-Ke |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 5 |
| Pages of publication | o713 |
| a | 14.174 ± 0.003 Å |
| b | 5.9321 ± 0.0012 Å |
| c | 18.796 ± 0.004 Å |
| α | 90° |
| β | 99.06 ± 0.03° |
| γ | 90° |
| Cell volume | 1560.7 ± 0.6 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 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 | 0.0388 |
| Residual factor for significantly intense reflections | 0.0375 |
| Weighted residual factors for significantly intense reflections | 0.0972 |
| Weighted residual factors for all reflections included in the refinement | 0.0984 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 1.54187 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. |
2237794.cif 2237794.hkl |
| 181299 | 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 2/23/77. |
2237794.cif 2237794.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. |
2237794.cif 2237794.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237794.cif 2237794.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237794.cif 2237794.hkl |
| 86458 | 2013-07-11 | cif/ Adding structures of 2237794 via cif-deposit CGI script. |
2237794.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.