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Information card for entry 4030450
Preview
| Coordinates | 4030450.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H17 N3 O |
|---|---|
| Calculated formula | C23 H17 N3 O |
| SMILES | O=C1N(c2c(N1)cccc2)c1[nH]c(c2ccccc2)cc1c1ccccc1 |
| Title of publication | Rearrangement of Quinoxalin-2-ones When Exposed to Enamines Generated in Situ from Ketones and Ammonium Acetate: Method for the Synthesis of 1-(Pyrrolyl)benzimidazolones. |
| Authors of publication | Mamedov, Vakhid A.; Zhukova, Nataliya A.; Beschastnova, Tat'yana N.; Syakaev, Victor V.; Krivolapov, Dmitry B.; Mironova, Ekaterina V.; Zamaletdinova, Anastasiya I.; Rizvanov, Il'dar Kh; Latypov, Shamil K. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 3 |
| Pages of publication | 1375 - 1386 |
| a | 5.2976 ± 0.0013 Å |
| b | 17.593 ± 0.004 Å |
| c | 18.456 ± 0.005 Å |
| α | 90° |
| β | 90.178 ± 0.003° |
| γ | 90° |
| Cell volume | 1720.1 ± 0.7 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0538 |
| Residual factor for significantly intense reflections | 0.0434 |
| Weighted residual factors for significantly intense reflections | 0.107 |
| Weighted residual factors for all reflections included in the refinement | 0.1156 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.94 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4030450.cif |
| 178483 | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/04. |
4030450.cif |
| 132946 | 2015-03-04 | cif/ Updating files of 4030450, 4030451, 4030452 Original log message: Adding full bibliography for 4030450--4030452.cif. |
4030450.cif |
| 129898 | 2015-01-17 | cif/ Adding structures of 4030450 via cif-deposit CGI script. |
4030450.cif |
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