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Information card for entry 1513238
Preview
| Coordinates | 1513238.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H17 Cl3 |
|---|---|
| Calculated formula | C26 H17 Cl3 |
| SMILES | Clc1ccc(cc1)/C=C/C=C1C=C(C(=C1)c1ccc(cc1)Cl)c1ccc(cc1)Cl |
| Title of publication | N-heterocyclic carbene catalyzed reaction of cinnamils leading to the formation of 2,3,8-triaryl vinyl fulvenes: an uncommon transformation. |
| Authors of publication | Sinu, C. R.; Suresh, Eringathodi; Nair, Vijay |
| Journal of publication | Organic letters |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 24 |
| Pages of publication | 6230 - 6233 |
| a | 11.5918 ± 0.0018 Å |
| b | 11.6391 ± 0.0017 Å |
| c | 16.613 ± 0.003 Å |
| α | 98.401 ± 0.003° |
| β | 104.892 ± 0.003° |
| γ | 91.752 ± 0.003° |
| Cell volume | 2137.4 ± 0.6 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1163 |
| Residual factor for significantly intense reflections | 0.0938 |
| Weighted residual factors for significantly intense reflections | 0.1908 |
| Weighted residual factors for all reflections included in the refinement | 0.2022 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.215 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1513238.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1513238.cif |
| 92119 | 2014-01-12 | cif/ Adding structures of 1513238 via cif-deposit CGI script. |
1513238.cif |
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Users of the data should acknowledge the original authors of the
structural data.