Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2237754
Preview
| Coordinates | 2237754.cif |
|---|---|
| Structure factors | 2237754.hkl |
| Original IUCr paper | HTML |
| Chemical name | (2<i>E</i>)-1-(5-Bromothiophen-2-yl)-3-(4-chlorophenyl)prop-2-en-1-one |
|---|---|
| Formula | C13 H8 Br Cl O S |
| Calculated formula | C13 H8 Br Cl O S |
| SMILES | Clc1ccc(cc1)/C=C/C(=O)c1ccc(s1)Br |
| Title of publication | (2<i>E</i>)-1-(5-Bromothiophen-2-yl)-3-(4-chlorophenyl)prop-2-en-1-one |
| Authors of publication | Kavitha, H. D.; Roopashree, K. R.; Vepuri, Suresh B.; Devarajegowda, H. C.; Devaru, Venkatesh B. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | o859 |
| a | 15.235 ± 0.003 Å |
| b | 13.959 ± 0.003 Å |
| c | 5.9153 ± 0.0011 Å |
| α | 90° |
| β | 93.259 ± 0.003° |
| γ | 90° |
| Cell volume | 1255.9 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0385 |
| Residual factor for significantly intense reflections | 0.0298 |
| Weighted residual factors for significantly intense reflections | 0.0768 |
| Weighted residual factors for all reflections included in the refinement | 0.0805 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181299 (current) | 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. |
2237754.cif 2237754.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. |
2237754.cif 2237754.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. |
2237754.cif 2237754.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237754.cif 2237754.hkl |
| 86415 | 2013-07-11 | cif/ Adding structures of 2237754 via cif-deposit CGI script. |
2237754.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.