Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2229152
Preview
| Coordinates | 2229152.cif |
|---|---|
| Structure factors | 2229152.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 1-[4-(4-Chlorobutoxy)-2-hydroxyphenyl]ethanone |
|---|---|
| Formula | C12 H15 Cl O3 |
| Calculated formula | C12 H15 Cl O3 |
| SMILES | ClCCCCOc1cc(O)c(C(=O)C)cc1 |
| Title of publication | 1-[4-(4-Chlorobutoxy)-2-hydroxyphenyl]ethanone |
| Authors of publication | Wang, Li; Zhan, Jun-Peng; Liang, Jian-Qiang; Li, Zhe-Fei; Wei, Ge-Hong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | o462 |
| a | 5.275 ± 0.0004 Å |
| b | 9.8941 ± 0.001 Å |
| c | 11.6529 ± 0.0012 Å |
| α | 99.735 ± 0.002° |
| β | 98.242 ± 0.001° |
| γ | 92.248 ± 0.001° |
| Cell volume | 591.98 ± 0.1 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0607 |
| Residual factor for significantly intense reflections | 0.0401 |
| Weighted residual factors for significantly intense reflections | 0.0924 |
| Weighted residual factors for all reflections included in the refinement | 0.1079 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2229152.cif 2229152.hkl |
| 181212 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/91. |
2229152.cif 2229152.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229152.cif 2229152.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229152.cif 2229152.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2229152.cif 2229152.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229152.cif 2229152.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2229152.cif 2229152.hkl |
| 12192 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 2229152 via cif-deposit CGI script. |
2229152.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.