Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2236229
Preview
| Coordinates | 2236229.cif |
|---|---|
| Structure factors | 2236229.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Methoxy-2-[2-({[6-(trifluoromethyl)pyridin-2-yl]oxy}methyl)phenyl]prop-\ 2-enoic acid |
|---|---|
| Formula | C17 H14 F3 N O4 |
| Calculated formula | C17 H14 F3 N O4 |
| SMILES | CO/C=C(\c1ccccc1COc1cccc(n1)C(F)(F)F)C(=O)O |
| Title of publication | 3-Methoxy-2-[2-({[6-(trifluoromethyl)pyridin-2-yl]oxy}methyl)phenyl]prop-2-enoic acid |
| Authors of publication | Kant, Rajni; Gupta, Vivek K.; Kapoor, Kamini; Shripanavar, Chetan S.; Deshmukh, Madhukar B.; Banerjee, Kaushik |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 11 |
| Pages of publication | o3163 |
| a | 7.4701 ± 0.0004 Å |
| b | 10.1619 ± 0.0005 Å |
| c | 11.8219 ± 0.0005 Å |
| α | 94.721 ± 0.004° |
| β | 100.079 ± 0.004° |
| γ | 110.685 ± 0.005° |
| Cell volume | 816.42 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1013 |
| Residual factor for significantly intense reflections | 0.0592 |
| Weighted residual factors for significantly intense reflections | 0.135 |
| Weighted residual factors for all reflections included in the refinement | 0.1535 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181284 (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 2/23/62. |
2236229.cif 2236229.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. |
2236229.cif 2236229.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236229.cif 2236229.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. | 2236229.cif 2236229.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236229.cif 2236229.hkl |
| 69798 | 2012-12-21 | cif/ Adding structures of 2236229 via cif-deposit CGI script. |
2236229.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.