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Information card for entry 4030324
Preview
| Coordinates | 4030324.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H20 N2 O3 |
|---|---|
| Calculated formula | C26 H20 N2 O3 |
| SMILES | O(C(=O)[C@]1([C@@H](c2ccccc2)C(c2ccccc2)=N1)C(=O)n1c2c(cc1)cccc2)C.O(C(=O)[C@@]1([C@H](c2ccccc2)C(c2ccccc2)=N1)C(=O)n1c2c(cc1)cccc2)C |
| Title of publication | Pseudopericyclic 1,5- versus Pericyclic 1,4- and 1,6-Electrocyclization in Electron-Poor 4-Aryl-2-azabuta-1,3-dienes: Indole Synthesis from 2H-Azirines and Diazo Compounds. |
| Authors of publication | Novikov, Mikhail S.; Khlebnikov, Alexander F.; Rostovskii, Nikolai V.; Tcyrulnikov, Sergei; Suhanova, Anna A.; Zavyalov, Kirill V.; Yufit, Dmitry S. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 80 |
| Journal issue | 1 |
| Pages of publication | 18 |
| a | 12.5026 ± 0.0004 Å |
| b | 13.2431 ± 0.0003 Å |
| c | 12.5514 ± 0.0004 Å |
| α | 90° |
| β | 99.25 ± 0.003° |
| γ | 90° |
| Cell volume | 2051.15 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.054 |
| Residual factor for significantly intense reflections | 0.0401 |
| Weighted residual factors for significantly intense reflections | 0.0864 |
| Weighted residual factors for all reflections included in the refinement | 0.0939 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178482 (current) | 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 4/03/03. |
4030324.cif |
| 130736 | 2015-02-04 | cif/ Updating files of 4030324, 4030325 Original log message: Adding full bibliography for 4030324--4030325.cif. |
4030324.cif |
| 128662 | 2014-12-13 | cif/ Adding structures of 4030324 via cif-deposit CGI script. |
4030324.cif |
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