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Information card for entry 8106925
Preview
| Coordinates | 8106925.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H12 F2 N2 O2 |
|---|---|
| Calculated formula | C16 H12 F2 N2 O2 |
| SMILES | Fc1cc(C2C(=C(OC3=C2C(=O)CCC3)N)C#N)cc(F)c1 |
| Title of publication | Crystal structure of 2-amino-4-(3,5-difluoro-phenyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile, C16H12F2N2O2 |
| Authors of publication | Li, Jiang-Tao |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2016 |
| Journal volume | 231 |
| Journal issue | 2 |
| Pages of publication | 511 - 512 |
| a | 8.777 ± 0.0008 Å |
| b | 8.8227 ± 0.0008 Å |
| c | 10.194 ± 0.0009 Å |
| α | 75.08 ± 0.008° |
| β | 73.618 ± 0.008° |
| γ | 74.829 ± 0.008° |
| Cell volume | 716.43 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0683 |
| Residual factor for significantly intense reflections | 0.0479 |
| Weighted residual factors for significantly intense reflections | 0.1182 |
| Weighted residual factors for all reflections included in the refinement | 0.1387 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 281837 (current) | 2023-03-13 | cif/ Adding structures of 8106925 via cif-deposit CGI script. |
8106925.cif |
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Users of the data should acknowledge the original authors of the
structural data.