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Information card for entry 7245577
Preview
| Coordinates | 7245577.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 7jdiast2 |
|---|---|
| Formula | C31 H29 Cl3 F N3 O5 |
| Calculated formula | C31 H29 Cl3 F N3 O5 |
| SMILES | ClC(Cl)Cl.O=C(NC1CCCCC1)[C@]1(C(=O)c2ccc(F)cc2)[C@@H](c2ccccc2)C(=O)N[C@@H]1c1c(N(=O)=O)cccc1.ClC(Cl)Cl.O=C(NC1CCCCC1)[C@@]1(C(=O)c2ccc(F)cc2)[C@H](c2ccccc2)C(=O)N[C@H]1c1c(N(=O)=O)cccc1 |
| Title of publication | Base-selective access to highly functionalized heterocycles from multicomponent Ugi adducts |
| Authors of publication | González-Saiz, Beatriz; Pertejo, Pablo; Peña-Calleja, Pablo; Mielczarek, Marcin; Hermosilla, Tomás; Carreira-Barral, Israel; de Miguel, Olivia; Rodríguez-Vidal, Francisco; Quesada, Roberto; García-Valverde, María |
| Journal of publication | Green Chemistry |
| Year of publication | 2022 |
| Journal volume | 24 |
| Journal issue | 20 |
| Pages of publication | 7988 - 7995 |
| a | 9.94 ± 0.016 Å |
| b | 10.793 ± 0.01 Å |
| c | 16.25 ± 0.02 Å |
| α | 108.53 ± 0.04° |
| β | 96.84 ± 0.07° |
| γ | 106.91 ± 0.05° |
| Cell volume | 1538 ± 4 Å3 |
| Cell temperature | 230 ± 2 K |
| Ambient diffraction temperature | 230 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.115 |
| Residual factor for significantly intense reflections | 0.0657 |
| Weighted residual factors for significantly intense reflections | 0.1647 |
| Weighted residual factors for all reflections included in the refinement | 0.216 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 278987 (current) | 2022-11-07 | cif/ Updating files of 7245575, 7245576, 7245577, 7245578, 7245579 Original log message: Adding full bibliography for 7245575--7245579.cif. |
7245577.cif |
| 278259 | 2022-09-29 | cif/ Adding structures of 7245575, 7245576, 7245577, 7245578, 7245579 via cif-deposit CGI script. |
7245577.cif |
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Users of the data should acknowledge the original authors of the
structural data.