Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2239833
Preview
| Coordinates | 2239833.cif |
|---|---|
| Structure factors | 2239833.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 1-(8-Methoxy-2<i>H</i>-chromen-3-yl)ethanone |
|---|---|
| Formula | C12 H12 O3 |
| Calculated formula | C12 H12 O3 |
| SMILES | O1CC(=Cc2c1c(ccc2)OC)C(=O)C |
| Title of publication | Crystal structure of 1-(8-methoxy-2<i>H</i>-chromen-3-yl)ethanone |
| Authors of publication | Koh, Dongsoo |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 9 |
| Pages of publication | o936 - o937 |
| a | 5.1 ± 0.0004 Å |
| b | 12.7455 ± 0.0009 Å |
| c | 15.13 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 983.48 ± 0.12 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0704 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.0909 |
| Weighted residual factors for all reflections included in the refinement | 0.1483 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.151 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181898 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/98. |
2239833.cif 2239833.hkl |
| 181317 | 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 2/23/98. |
2239833.cif 2239833.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. |
2239833.cif 2239833.hkl |
| 121815 | 2014-08-10 | cif/ hkl/ Adding structures of 2239833 via cif-deposit CGI script. |
2239833.cif 2239833.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.