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Information card for entry 7127572
Preview
| Coordinates | 7127572.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H18 N2 O3 |
|---|---|
| Calculated formula | C20 H18 N2 O3 |
| SMILES | COc1ccc(n2cc(C3(O)C(=O)N(c4ccccc34)C)cc2)cc1 |
| Title of publication | Direct catalytic synthesis of β-(C3)-substituted pyrroles: a complementary addition to the Paal-Knorr reaction. |
| Authors of publication | Pawar, Amol Prakash; Yadav, Jyothi; Mir, Nisar Ahmad; Iype, Eldhose; Rangan, Krishnan; Anthal, Sumati; Kant, Rajni; Kumar, Indresh |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2021 |
| Journal volume | 57 |
| Journal issue | 2 |
| Pages of publication | 251 - 254 |
| a | 8.5337 ± 0.0013 Å |
| b | 10.2008 ± 0.0013 Å |
| c | 11.672 ± 0.002 Å |
| α | 90.88 ± 0.014° |
| β | 110.076 ± 0.016° |
| γ | 114.477 ± 0.014° |
| Cell volume | 853.7 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1945 |
| Residual factor for significantly intense reflections | 0.1639 |
| Weighted residual factors for significantly intense reflections | 0.4595 |
| Weighted residual factors for all reflections included in the refinement | 0.4779 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.616 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7127572.cif |
| 261545 | 2021-02-05 | cif/ Updating files of 7127572, 7127573, 7127574 Original log message: Adding full bibliography for 7127572--7127574.cif. |
7127572.cif |
| 259850 | 2020-12-13 | cif/ Adding structures of 7127572, 7127573, 7127574 via cif-deposit CGI script. |
7127572.cif |
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Users of the data should acknowledge the original authors of the
structural data.