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Information card for entry 7052569
Preview
| Coordinates | 7052569.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C14 H12 N2 O2 S |
|---|---|
| Calculated formula | C14 H11 N2 O2 S |
| SMILES | s1c(ccc1)C1C(CC(=CC1)C(=O)OC)(C#N)C#N |
| Title of publication | Amphiphilic allylation of activated alkenes by allyl acetates and allylstannanes catalyzed by palladium nanoparticles: an easy access to stereodefined substituted cyclohexene derivatives |
| Authors of publication | Adak, Laksmikanta; Bhadra, Sukalyan; Chattopadhyay, Kalicharan; Ranu, Brindaban C. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2011 |
| Journal volume | 35 |
| Journal issue | 2 |
| Pages of publication | 430 |
| a | 9.031 ± 0.008 Å |
| b | 7.178 ± 0.006 Å |
| c | 21.954 ± 0.018 Å |
| α | 90° |
| β | 93.07 ± 0.02° |
| γ | 90° |
| Cell volume | 1421 ± 2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.148 |
| Residual factor for significantly intense reflections | 0.1208 |
| Weighted residual factors for significantly intense reflections | 0.3785 |
| Weighted residual factors for all reflections included in the refinement | 0.4144 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.644 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7052569.cif |
| 180079 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/25. |
7052569.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052569.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052569.cif |
| 14956 | 2011-03-12 | ../uploads/cif-deposit/cod/cif Adding structures of 7052568, 7052569 via cif-deposit CGI script. |
7052569.cif |
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Users of the data should acknowledge the original authors of the
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