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Information card for entry 2230829
Preview
| Coordinates | 2230829.cif |
|---|---|
| Structure factors | 2230829.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | Ethyl 3,3,3-trifluoro-2-hydroxy-2-(5-methoxy-1<i>H</i>-indol-3-yl)propionate |
|---|---|
| Formula | C14 H14 F3 N O4 |
| Calculated formula | C14 H14 F3 N O4 |
| SMILES | FC(F)(F)C(O)(c1c2c([nH]c1)ccc(OC)c2)C(=O)OCC |
| Title of publication | Ethyl 3,3,3-trifluoro-2-hydroxy-2-(5-methoxy-1<i>H</i>-indol-3-yl)propionate |
| Authors of publication | Kadirova, Zukhra; Tolipov, Samat; Fedorovskiy, Oleg; Bakhtiyar, Ibragimov; Parpiev, Nusrat |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | o1619 |
| a | 9.6277 ± 0.0004 Å |
| b | 15.976 ± 0.0006 Å |
| c | 9.9738 ± 0.0004 Å |
| α | 90° |
| β | 109.314 ± 0.005° |
| γ | 90° |
| Cell volume | 1447.75 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0505 |
| Residual factor for significantly intense reflections | 0.0398 |
| Weighted residual factors for significantly intense reflections | 0.1077 |
| Weighted residual factors for all reflections included in the refinement | 0.1158 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2230829.cif 2230829.hkl |
| 181230 | 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 2/23/08. |
2230829.cif 2230829.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. |
2230829.cif 2230829.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230829.cif 2230829.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. | 2230829.cif 2230829.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230829.cif 2230829.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2230829.cif 2230829.hkl |
| 23148 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230829 via cif-deposit CGI script. |
2230829.cif |
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Users of the data should acknowledge the original authors of the
structural data.