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Information card for entry 2236864
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| Coordinates | 2236864.cif |
|---|---|
| Structure factors | 2236864.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | Ethyl 3-(2-ethoxy-2-oxoethoxy)-6-(trifluoromethyl)furo[3,2-<i>c</i>]quinoline-2-carboxylate |
|---|---|
| Formula | C19 H16 F3 N O6 |
| Calculated formula | C19 H16 F3 N O6 |
| SMILES | FC(F)(F)c1c2ncc3c(oc(c3OCC(=O)OCC)C(=O)OCC)c2ccc1 |
| Title of publication | Ethyl 3-(2-ethoxy-2-oxoethoxy)-6-(trifluoromethyl)furo[3,2-<i>c</i>]quinoline-2-carboxylate |
| Authors of publication | Garudachari, B.; Islor, Arun M.; Vijesh, A. M.; Gerber, Thomas; Hosten, Eric; Betz, Richard |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | o3389 - o3390 |
| a | 8.9167 ± 0.0003 Å |
| b | 8.9223 ± 0.0003 Å |
| c | 13.4125 ± 0.0005 Å |
| α | 102.895 ± 0.001° |
| β | 97.098 ± 0.002° |
| γ | 116.035 ± 0.001° |
| Cell volume | 904.22 ± 0.06 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0378 |
| Residual factor for significantly intense reflections | 0.0336 |
| Weighted residual factors for significantly intense reflections | 0.0914 |
| Weighted residual factors for all reflections included in the refinement | 0.096 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| 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. |
2236864.cif 2236864.hkl |
| 181290 | 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 2/23/68. |
2236864.cif 2236864.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. |
2236864.cif 2236864.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2236864.cif 2236864.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236864.cif 2236864.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. | 2236864.cif 2236864.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. |
2236864.cif 2236864.hkl |
| 71121 | 2013-01-18 | cif/ Adding structures of 2236864 via cif-deposit CGI script. |
2236864.cif |
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Users of the data should acknowledge the original authors of the
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