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Information card for entry 4026924
Preview
| Coordinates | 4026924.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C29 H21 N3 O3 S |
|---|---|
| Calculated formula | C29 H21 N3 O3 S |
| SMILES | c1ccccc1S(=O)(=O)n1cc(c2c1nccc2)c1cc(c2c(ccc(c2)OC)n1)c1ccccc1 |
| Title of publication | SnCl2-Catalyzed Selective Atom Economic Imino Diels-Alder Reaction: Synthesis of 2-(1H-Pyrrolo[2,3-b]pyridin-3-yl)quinolines |
| Authors of publication | Rajendran Suresh; Shanmugam Muthusubramanian; Rajendran Senthilkumaran; Govindaswamy Manickam |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 1468 - 1476 |
| a | 8.2737 ± 0.0003 Å |
| b | 11.8237 ± 0.0004 Å |
| c | 12.6735 ± 0.0004 Å |
| α | 72.212 ± 0.002° |
| β | 81.277 ± 0.002° |
| γ | 83.828 ± 0.002° |
| Cell volume | 1164.4 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0688 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for significantly intense reflections | 0.1309 |
| Weighted residual factors for all reflections included in the refinement | 0.1496 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4026924.cif |
| 178448 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/69. |
4026924.cif |
| 80988 | 2013-04-12 | cif/ Adding structures of 4026924 via cif-deposit CGI script. |
4026924.cif |
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Users of the data should acknowledge the original authors of the
structural data.