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Information card for entry 2235903
Preview
| Coordinates | 2235903.cif |
|---|---|
| Structure factors | 2235903.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Ethyl 9-fluoro-5,12-dioxo-5,12-dihydroindolizino[2,3-<i>g</i>]quinoline-6-carboxylate |
|---|---|
| Formula | C18 H11 F N2 O4 |
| Calculated formula | C18 H11 F N2 O4 |
| SMILES | CCOC(=O)c1c2ccc(cn2c2c1C(=O)c1cccnc1C2=O)F |
| Title of publication | Ethyl 9-fluoro-5,12-dioxo-5,12-dihydroindolizino[2,3-<i>g</i>]quinoline-6-carboxylate |
| Authors of publication | Zhang, Da-Li; Zhang, Li-Ping; Yao, Jia; Wu, Xi-Wei; An, Lin-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2548 |
| a | 6.85562 ± 0.0001 Å |
| b | 12.12898 ± 0.00016 Å |
| c | 17.0304 ± 0.0002 Å |
| α | 90° |
| β | 94.2306 ± 0.0013° |
| γ | 90° |
| Cell volume | 1412.25 ± 0.03 Å3 |
| Cell temperature | 136 ± 7 K |
| Ambient diffraction temperature | 136 ± 7 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 | 0.0487 |
| Residual factor for significantly intense reflections | 0.0372 |
| Weighted residual factors for significantly intense reflections | 0.0876 |
| Weighted residual factors for all reflections included in the refinement | 0.1007 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| 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. |
2235903.cif 2235903.hkl |
| 181281 | 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 2/23/59. |
2235903.cif 2235903.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. |
2235903.cif 2235903.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235903.cif 2235903.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. | 2235903.cif 2235903.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235903.cif 2235903.hkl |
| 65984 | 2012-09-06 | cif/ Adding structures of 2235903 via cif-deposit CGI script. |
2235903.cif |
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Users of the data should acknowledge the original authors of the
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