Information card for entry 4518590
| Formula |
C8 H10 F N O2 |
| Calculated formula |
C8 H10 F N O2 |
| SMILES |
c1(c(cc(C(=O)OCC)[nH]1)F)C |
| Title of publication |
Practical Synthesis and Application of Halogen-Doped Pyrrole Building Blocks |
| Authors of publication |
Cotman, Andrej Emanuel; Guérin, Thomas; Kovačević, Ivana; Benedetto Tiz, Davide; Durcik, Martina; Fulgheri, Federica; Možina, Štefan; Secci, Daniela; Sterle, Maša; Ilaš, Janez; Zega, Anamarija; Zidar, Nace; Mašič, Lucija Peterlin; Tomašič, Tihomir; Leroux, Frédéric R.; Hanquet, Gilles; Kikelj, Danijel |
| Journal of publication |
ACS Omega |
| Year of publication |
2021 |
| a |
7.9582 ± 0.0011 Å |
| b |
9.7232 ± 0.0013 Å |
| c |
11.9573 ± 0.0015 Å |
| α |
69.282 ± 0.005° |
| β |
78.205 ± 0.005° |
| γ |
74.208 ± 0.005° |
| Cell volume |
826.72 ± 0.19 Å3 |
| Cell temperature |
120 ± 2 K |
| Ambient diffraction temperature |
120 ± 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 |
0.087 |
| Residual factor for significantly intense reflections |
0.0733 |
| Weighted residual factors for significantly intense reflections |
0.2098 |
| Weighted residual factors for all reflections included in the refinement |
0.2221 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.091 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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https://www.crystallography.net/4518590.html
