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Information card for entry 8102720
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| Coordinates | 8102720.cif |
|---|---|
| External links | ChemSpider |
| Chemical name | 1-(4-fluorophenyl)chromeno[4,3-c]pyrazol-4(1H)-one |
|---|---|
| Formula | C16 H9 F N2 O2 |
| Calculated formula | C16 H9 F N2 O2 |
| SMILES | O1C(=O)c2cnn(c2c2c1cccc2)c1ccc(F)cc1 |
| Title of publication | Crystal structure of 1-(4-fluorophenyl)chromeno[4,3-c]pyrazol-4(1H)-one, C16H9FN2O2 |
| Authors of publication | Stefan Spieldener; Klaus Wurst; Josef Stadlwieser; Ernst Ellmerer |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2010 |
| Journal volume | 225 |
| Journal issue | 2 |
| Pages of publication | 385 |
| a | 10.3937 ± 0.0003 Å |
| b | 8.5822 ± 0.0003 Å |
| c | 14.5067 ± 0.0004 Å |
| α | 90° |
| β | 99.071 ± 0.002° |
| γ | 90° |
| Cell volume | 1277.83 ± 0.07 Å3 |
| Cell temperature | 243 ± 2 K |
| Ambient diffraction temperature | 243 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0407 |
| Residual factor for significantly intense reflections | 0.0349 |
| Weighted residual factors for significantly intense reflections | 0.0932 |
| Weighted residual factors for all reflections included in the refinement | 0.0979 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202018 (current) | 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. |
8102720.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. |
8102720.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102720.cif |
| 13459 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102720 via cif-deposit CGI script. |
8102720.cif |
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Users of the data should acknowledge the original authors of the
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