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Information card for entry 1551608
Preview
| Coordinates | 1551608.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H8 F N O4 |
|---|---|
| Calculated formula | C10 H8 F N O4 |
| SMILES | c1c(c(cc2c1OCO2)F)/C=C(C)/N(=O)=O |
| Title of publication | Crystal Structure of (<i>E</i>)-1-(3,4-Methylenedioxy-6-fluorophenyl)-2-nitropropene |
| Authors of publication | GUILLON, Jean; RONGA, Luisa; MARCHIVIE, Mathieu; MOREAU, Stéphane |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2016 |
| Journal volume | 32 |
| Journal issue | 0 |
| Pages of publication | 23 |
| a | 6.716 ± 0.001 Å |
| b | 8.323 ± 0.002 Å |
| c | 9.453 ± 0.002 Å |
| α | 82.75 ± 0.02° |
| β | 86.17 ± 0.01° |
| γ | 68.75 ± 0.01° |
| Cell volume | 488.41 ± 0.18 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 | 0.0514 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.1255 |
| Weighted residual factors for all reflections included in the refinement | 0.134 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 216219 (current) | 2019-06-20 | cif/ Adding structures of 1551608 via cif-deposit CGI script. |
1551608.cif |
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Users of the data should acknowledge the original authors of the
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