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Information card for entry 2235777
Preview
| Coordinates | 2235777.cif |
|---|---|
| Structure factors | 2235777.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Ethyl 7-chloro-1-cyclopropyl-6-fluoro-8-nitro-4-oxo-1,4-dihydroquinoline-3-carboxylate |
|---|---|
| Formula | C15 H12 Cl F N2 O5 |
| Calculated formula | C15 H12 Cl F N2 O5 |
| SMILES | Clc1c(N(=O)=O)c2n(cc(c(=O)c2cc1F)C(=O)OCC)C1CC1 |
| Title of publication | Ethyl 7-chloro-1-cyclopropyl-6-fluoro-8-nitro-4-oxo-1,4-dihydroquinoline-3-carboxylate |
| Authors of publication | Al-Qawasmeh, Raed A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2533 |
| a | 8.2339 ± 0.0016 Å |
| b | 9.1523 ± 0.0018 Å |
| c | 10.736 ± 0.002 Å |
| α | 85.6 ± 0.03° |
| β | 81.2 ± 0.03° |
| γ | 74.13 ± 0.03° |
| Cell volume | 768.5 ± 0.3 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.099 |
| Residual factor for significantly intense reflections | 0.0601 |
| Weighted residual factors for significantly intense reflections | 0.1523 |
| Weighted residual factors for all reflections included in the refinement | 0.1945 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2235777.cif 2235777.hkl |
| 181279 | 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 2/23/57. |
2235777.cif 2235777.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. |
2235777.cif 2235777.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235777.cif 2235777.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. | 2235777.cif 2235777.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235777.cif 2235777.hkl |
| 65780 | 2012-09-06 | cif/ Adding structures of 2235777 via cif-deposit CGI script. |
2235777.cif |
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Users of the data should acknowledge the original authors of the
structural data.