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Information card for entry 8102332
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| Coordinates | 8102332.cif |
|---|---|
| External links | ChemSpider; PubChem |
| Formula | C19 H19 F N4 O3 |
|---|---|
| Calculated formula | C19 H19 F N4 O3 |
| SMILES | C(=O)(c1c(=O)c2c(cc(c(c2)F)N2CCN(CC2)CC#N)n(c1)C1CC1)O |
| Title of publication | Crystal structure of 1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(4-(cyanomethyl)-1-piperazinyl)-3-quinoline carboxylic acid , C19H19FN4O3 |
| Authors of publication | Liang-Cai Yu; Yong Xia; Li Huang; En-Xiang Liang; Sheng-Li Liu |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2008 |
| Journal volume | 223 |
| Journal issue | 4 |
| Pages of publication | 427 |
| a | 9.8059 ± 0.0006 Å |
| b | 8.9449 ± 0.0005 Å |
| c | 20.4301 ± 0.0013 Å |
| α | 90° |
| β | 92.357 ± 0.004° |
| γ | 90° |
| Cell volume | 1790.47 ± 0.19 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0908 |
| Residual factor for significantly intense reflections | 0.0534 |
| Weighted residual factors for significantly intense reflections | 0.1362 |
| Weighted residual factors for all reflections included in the refinement | 0.182 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8102332.cif |
| 211175 | 2018-09-26 | cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8. |
8102332.cif |
| 202018 | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8102332.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102332.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102332.cif |
| 13071 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102332 via cif-deposit CGI script. |
8102332.cif |
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Users of the data should acknowledge the original authors of the
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