Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2240958
Preview
| Coordinates | 2240958.cif |
|---|---|
| Structure factors | 2240958.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (2<i>E</i>)-1-(3-Bromothiophen-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one |
|---|---|
| Formula | C14 H11 Br O2 S |
| Calculated formula | C14 H11 Br O2 S |
| SMILES | Brc1c(scc1)C(=O)/C=C/c1c(OC)cccc1 |
| Title of publication | Crystal structures of (2<i>E</i>)-1-(3-bromothiophen-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one and (2<i>E</i>)-1-(3-bromothiophen-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one |
| Authors of publication | Naik, Vasant S.; Shettigar, Venkataraya; Berglin, Tyler S.; Coburn, Jillian S.; Jasinski, Jerry P.; Yathirajan, Hemmige S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 8 |
| Pages of publication | 966 - 972 |
| a | 11.2517 ± 0.0004 Å |
| b | 14.5397 ± 0.0006 Å |
| c | 16.7857 ± 0.0006 Å |
| α | 76.561 ± 0.003° |
| β | 89.989 ± 0.003° |
| γ | 78.836 ± 0.003° |
| Cell volume | 2617.45 ± 0.18 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0758 |
| Residual factor for significantly intense reflections | 0.0473 |
| Weighted residual factors for significantly intense reflections | 0.1342 |
| Weighted residual factors for all reflections included in the refinement | 0.1678 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240958.cif 2240958.hkl |
| 181909 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240958.cif 2240958.hkl |
| 152537 | 2015-07-25 | cif/ hkl/ Adding structures of 2240958, 2240959 via cif-deposit CGI script. |
2240958.cif 2240958.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.