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Information card for entry 7127574
Preview
| Coordinates | 7127574.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H16 N2 O2 |
|---|---|
| Calculated formula | C19 H16 N2 O2 |
| SMILES | OC1(C(=O)N(c2c1cccc2)Cc1ccccc1)c1c[nH]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 | 11.2879 ± 0.0002 Å |
| b | 7.2732 ± 0.0001 Å |
| c | 19.0032 ± 0.0003 Å |
| α | 90° |
| β | 103.46 ± 0.002° |
| γ | 90° |
| Cell volume | 1517.29 ± 0.04 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0475 |
| Residual factor for significantly intense reflections | 0.0442 |
| Weighted residual factors for significantly intense reflections | 0.1187 |
| Weighted residual factors for all reflections included in the refinement | 0.1213 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
7127574.cif |
| 261545 | 2021-02-05 | cif/ Updating files of 7127572, 7127573, 7127574 Original log message: Adding full bibliography for 7127572--7127574.cif. |
7127574.cif |
| 259850 | 2020-12-13 | cif/ Adding structures of 7127572, 7127573, 7127574 via cif-deposit CGI script. |
7127574.cif |
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Users of the data should acknowledge the original authors of the
structural data.