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Information card for entry 2018244
Preview
| Coordinates | 2018244.cif |
|---|---|
| Structure factors | 2018244.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | Ethyl 1-ethyl-7-fluoro-4-quinolone-3-carboxylate |
|---|---|
| Chemical name | Ethyl 1-ethyl-7-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate |
| Formula | C14 H14 F N O3 |
| Calculated formula | C14 H14 F N O3 |
| SMILES | Fc1ccc2c(=O)c(cn(CC)c2c1)C(=O)OCC |
| Title of publication | Ethyl 1-ethyl-7-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate: X-ray and DFT studies |
| Authors of publication | Langer, Vratislav; Mach, Pavel; Smrčok, Ľubomír; Plevová, Kristína; Milata, Viktor |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | o421 - o424 |
| a | 7.1426 ± 0.0018 Å |
| b | 21.156 ± 0.005 Å |
| c | 8.623 ± 0.002 Å |
| α | 90° |
| β | 108.51 ± 0.005° |
| γ | 90° |
| Cell volume | 1235.6 ± 0.5 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0937 |
| Residual factor for significantly intense reflections | 0.0536 |
| Weighted residual factors for significantly intense reflections | 0.1178 |
| Weighted residual factors for all reflections included in the refinement | 0.1318 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.99 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018244.cif 2018244.hkl |
| 180851 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/82. |
2018244.cif 2018244.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018244.cif 2018244.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018244.cif 2018244.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. | 2018244.cif 2018244.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2018244.cif 2018244.hkl |
| 29075 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2018244 via cif-deposit CGI script. |
2018244.cif |
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Users of the data should acknowledge the original authors of the
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