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Information card for entry 2021731
Preview
| Coordinates | 2021731.cif |
|---|---|
| Structure factors | 2021731.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-2-(2-Fluorobenzylidene)-7-methoxy-3,4-dihydronaphthalen-1(2<i>H</i>)-one |
|---|---|
| Formula | C18 H15 F O2 |
| Calculated formula | C18 H15 F O2 |
| SMILES | c1c(ccc2CCC(=C\c3c(cccc3)F)/C(=O)c12)OC |
| Title of publication | Synthesis, crystal structures and anti-inflammatory activity of fluorine-substituted 1,4,5,6-tetrahydrobenzo[<i>h</i>]quinazolin-2-amine derivatives |
| Authors of publication | Sun, Yue; Gao, Zhongfei; Wang, Chunhua; Hou, Guige |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 8 |
| a | 7.3336 ± 0.0006 Å |
| b | 7.9301 ± 0.0007 Å |
| c | 12.578 ± 0.0012 Å |
| α | 107.14 ± 0.008° |
| β | 104.982 ± 0.007° |
| γ | 94.285 ± 0.007° |
| Cell volume | 666.16 ± 0.11 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0498 |
| Residual factor for significantly intense reflections | 0.0423 |
| Weighted residual factors for significantly intense reflections | 0.0987 |
| Weighted residual factors for all reflections included in the refinement | 0.1049 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 217281 (current) | 2019-07-27 | cif/ hkl/ Adding structures of 2021731, 2021732, 2021733 via cif-deposit CGI script. |
2021731.cif 2021731.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.