Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2240959
Preview
| Coordinates | 2240959.cif |
|---|---|
| Structure factors | 2240959.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | (2<i>E</i>)-1-(3-Bromothiophen-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one |
|---|---|
| Formula | C15 H13 Br O3 S |
| Calculated formula | C15 H13 Br O3 S |
| SMILES | Brc1c(scc1)C(=O)/C=C/c1ccc(OC)c(OC)c1 |
| 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 | 13.4748 ± 0.0007 Å |
| b | 8.3853 ± 0.0003 Å |
| c | 25.0214 ± 0.0009 Å |
| α | 90° |
| β | 93.957 ± 0.004° |
| γ | 90° |
| Cell volume | 2820.4 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0803 |
| Residual factor for significantly intense reflections | 0.0737 |
| Weighted residual factors for significantly intense reflections | 0.1813 |
| Weighted residual factors for all reflections included in the refinement | 0.1873 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181909 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240959.cif 2240959.hkl |
| 152537 | 2015-07-25 | cif/ hkl/ Adding structures of 2240958, 2240959 via cif-deposit CGI script. |
2240959.cif 2240959.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.