Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2241084
Preview
| Coordinates | 2241084.cif |
|---|---|
| Structure factors | 2241084.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | (<i>E</i>)-1-(3-Chlorophenyl)-3-(furan-2-yl)prop-2-en-1-one |
|---|---|
| Formula | C13 H9 Cl O2 |
| Calculated formula | C13 H9 Cl O2 |
| SMILES | Clc1cc(C(=O)/C=C/c2cocc2)ccc1 |
| Title of publication | Crystal structure of (<i>E</i>)-1-(3-chlorophenyl)-3-(furan-2-yl)prop-2-en-1-one |
| Authors of publication | Zingales, Sarah K.; Wallace, Maya Z.; Padgett, Clifford W. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 10 |
| Pages of publication | o707 |
| a | 7.186 ± 0.008 Å |
| b | 25.77 ± 0.03 Å |
| c | 5.774 ± 0.006 Å |
| α | 90° |
| β | 94.734 ± 0.01° |
| γ | 90° |
| Cell volume | 1066 ± 2 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for significantly intense reflections | 0.0537 |
| Weighted residual factors for all reflections included in the refinement | 0.1283 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181911 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/10. |
2241084.cif 2241084.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2241084.cif 2241084.hkl |
| 158338 | 2015-09-26 | cif/ hkl/ Adding structures of 2241084 via cif-deposit CGI script. |
2241084.cif 2241084.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.