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Information card for entry 4030325
Preview
| Coordinates | 4030325.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Dimethyl 2-(2,3-diphenyl-1H-indol-1-yl)malonate |
|---|---|
| Formula | C25 H21 N O4 |
| Calculated formula | C25 H21 N O4 |
| SMILES | O(C(=O)C(n1c(c(c2c1cccc2)c1ccccc1)c1ccccc1)C(=O)OC)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 | 15.8984 ± 0.0004 Å |
| b | 12.9658 ± 0.0003 Å |
| c | 19.5357 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4027 ± 0.17 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0766 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.0883 |
| Weighted residual factors for all reflections included in the refinement | 0.1109 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| 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. |
4030325.cif |
| 178482 | 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. |
4030325.cif |
| 130736 | 2015-02-04 | cif/ Updating files of 4030324, 4030325 Original log message: Adding full bibliography for 4030324--4030325.cif. |
4030325.cif |
| 128663 | 2014-12-13 | cif/ Adding structures of 4030325 via cif-deposit CGI script. |
4030325.cif |
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