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Information card for entry 1546773
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| Coordinates | 1546773.cif |
|---|---|
| Structure factors | 1546773.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diethyl (1-benzyl-4-phenyl-3-trifluoromethyl-1<i>H</i>-pyrrol-2-yl)phosphonate |
|---|---|
| Formula | C22 H23 F3 N O3 P |
| Calculated formula | C22 H23 F3 N O3 P |
| SMILES | n1(c(P(=O)(OCC)OCC)c(c(c1)c1ccccc1)C(F)(F)F)Cc1ccccc1 |
| Title of publication | Diethyl (1-benzyl-4-phenyl-3-trifluoromethyl-1<i>H</i>-pyrrol-2-yl)phosphonate |
| Authors of publication | Jezuita, Anna; Cal, Dariusz; Zagórski, Piotr; Ejsmont, Krzysztof; Zarychta, Bartosz |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 8 |
| Pages of publication | x171122 |
| a | 13.7056 ± 0.0003 Å |
| b | 10.6494 ± 0.0002 Å |
| c | 14.9163 ± 0.0003 Å |
| α | 90° |
| β | 91.744 ± 0.002° |
| γ | 90° |
| Cell volume | 2176.12 ± 0.08 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0436 |
| Residual factor for significantly intense reflections | 0.0309 |
| Weighted residual factors for significantly intense reflections | 0.0763 |
| Weighted residual factors for all reflections included in the refinement | 0.0786 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.979 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199674 (current) | 2017-08-09 | cif/ hkl/ Adding structures of 1546773 via cif-deposit CGI script. |
1546773.cif 1546773.hkl |
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Users of the data should acknowledge the original authors of the
structural data.