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Information card for entry 4029510
Preview
| Coordinates | 4029510.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H18 N2 O2 |
|---|---|
| Calculated formula | C22 H18 N2 O2 |
| SMILES | n12c3ccccc3c(c1C(=C(CC2)C(=O)OCC)c1ccccc1)C#N |
| Title of publication | Tandem Reactions via Barton Esters with Intermolecular Addition and Vinyl Radical Substitution onto Indole. |
| Authors of publication | Coyle, Robert; McArdle, Patrick; Aldabbagh, Fawaz |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 12 |
| Pages of publication | 5903 - 5907 |
| a | 9.2424 ± 0.0014 Å |
| b | 10.0425 ± 0.0019 Å |
| c | 11.6734 ± 0.0018 Å |
| α | 66.357 ± 0.016° |
| β | 76.443 ± 0.013° |
| γ | 63.89 ± 0.016° |
| Cell volume | 889 ± 0.3 Å3 |
| Cell temperature | 297 ± 0.1 K |
| Ambient diffraction temperature | 297 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1187 |
| Residual factor for significantly intense reflections | 0.084 |
| Weighted residual factors for significantly intense reflections | 0.2505 |
| Weighted residual factors for all reflections included in the refinement | 0.281 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4029510.cif |
| 178474 | 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 4/02/95. |
4029510.cif |
| 119196 | 2014-07-05 | cif/ Updating files of 4029509, 4029510 Original log message: Adding full bibliography for 4029509--4029510.cif. |
4029510.cif |
| 114927 | 2014-05-30 | cif/ Adding structures of 4029510 via cif-deposit CGI script. |
4029510.cif |
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Users of the data should acknowledge the original authors of the
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