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Information card for entry 2230175
Preview
| Coordinates | 2230175.cif |
|---|---|
| Structure factors | 2230175.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (<i>S</i>)-cyano(3-phenoxyphenyl)methyl (<i>Z</i>)-(1<i>R</i>,3<i>S</i>)-2,2-dimethyl-3-{2-[2,2,2-trifluoro-1- (trifluoromethyl)ethoxycarbonyl]vinyl}cyclopropane-1-carboxylate |
|---|---|
| Formula | C26 H21 F6 N O5 |
| Calculated formula | C26 H21 F6 N O5 |
| SMILES | FC(F)(F)C(OC(=O)/C=C\[C@@H]1C([C@@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1)(C)C)C(F)(F)F |
| Title of publication | Acrinathrin: (<i>S</i>)-cyano(3-phenoxyphenyl)methyl (<i>Z</i>)-(1<i>R</i>,3<i>S</i>)-2,2-dimethyl-3-{2-[2,2,2-trifluoro-1-(trifluoromethyl)ethoxycarbonyl]vinyl}cyclopropane-1-carboxylate |
| Authors of publication | Yang, Hojin; Kim, Tae Ho; Park, Ki-Min; Kim, Jineun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | o1275 |
| a | 7.4932 ± 0.0002 Å |
| b | 9.2679 ± 0.0002 Å |
| c | 36.9165 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2563.71 ± 0.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0613 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.091 |
| Weighted residual factors for all reflections included in the refinement | 0.0987 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2230175.cif 2230175.hkl |
| 181223 | 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 2/23/01. |
2230175.cif 2230175.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. |
2230175.cif 2230175.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230175.cif 2230175.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. | 2230175.cif 2230175.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230175.cif 2230175.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230175.cif 2230175.hkl |
| 20253 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2230175 via cif-deposit CGI script. |
2230175.cif |
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Users of the data should acknowledge the original authors of the
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