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Information card for entry 7127804
Preview
| Coordinates | 7127804.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H17 Br N2 O3 |
|---|---|
| Calculated formula | C28 H17 Br N2 O3 |
| SMILES | c1(ccc(cc1)c1c(c2ccco2)n(c2c3ccccc3C(=O)c12)NC(=O)c1ccccc1)Br |
| Title of publication | Construction of indeno[1,2-b]pyrroles via chemoselective N-acylation/cyclization/Wittig reaction sequence. |
| Authors of publication | Edukondalu, Athukuri; Vagh, Sandip Sambhaji; Lin, Ting-Han; Lin, Wenwei |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2021 |
| Journal volume | 57 |
| Journal issue | 16 |
| Pages of publication | 2045 - 2048 |
| a | 9.9178 ± 0.0002 Å |
| b | 25.087 ± 0.0005 Å |
| c | 18.0566 ± 0.0004 Å |
| α | 90° |
| β | 99.668 ± 0.001° |
| γ | 90° |
| Cell volume | 4428.82 ± 0.16 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0465 |
| Residual factor for significantly intense reflections | 0.0326 |
| Weighted residual factors for significantly intense reflections | 0.0822 |
| Weighted residual factors for all reflections included in the refinement | 0.09 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.994 |
| 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. |
7127804.cif |
| 262484 | 2021-03-05 | cif/ Updating files of 7127803, 7127804, 7127805, 7127806, 7127807, 7127808, 7127809, 7127810, 7127811 Original log message: Adding full bibliography for 7127803--7127811.cif. |
7127804.cif |
| 260959 | 2021-01-15 | cif/ Adding structures of 7127803, 7127804, 7127805, 7127806, 7127807, 7127808, 7127809, 7127810, 7127811 via cif-deposit CGI script. |
7127804.cif |
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Users of the data should acknowledge the original authors of the
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