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Information card for entry 1543352
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| Coordinates | 1543352.cif |
|---|---|
| Structure factors | 1543352.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 2-(3,5-difluorophenyl)quinoline-4-carboxylate |
|---|---|
| Formula | C18 H13 F2 N O2 |
| Calculated formula | C18 H13 F2 N O2 |
| SMILES | Fc1cc(c2nc3c(cccc3)c(c2)C(=O)OCC)cc(F)c1 |
| Title of publication | Ethyl 2-(3,5-difluorophenyl)quinoline-4-carboxylate: a second triclinic polymorph |
| Authors of publication | Shashidhar Bharadwaj, S.; Kumara, Karthik; Poojary, Boja; Yathirajan, H. S.; Byrappa, K.; Lokanath, N. K.; Madan Kumar, S. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 5 |
| Pages of publication | x160739 |
| a | 8.9998 ± 0.0008 Å |
| b | 9.0314 ± 0.0006 Å |
| c | 10.2747 ± 0.0005 Å |
| α | 67.15 ± 0.02° |
| β | 72.45 ± 0.03° |
| γ | 82.91 ± 0.03° |
| Cell volume | 733.76 ± 0.18 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293.15 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0837 |
| Residual factor for significantly intense reflections | 0.0578 |
| Weighted residual factors for significantly intense reflections | 0.1528 |
| Weighted residual factors for all reflections included in the refinement | 0.1723 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 183068 (current) | 2016-05-21 | cif/ hkl/ Adding structures of 1543352 via cif-deposit CGI script. |
1543352.cif 1543352.hkl |
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Users of the data should acknowledge the original authors of the
structural data.