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Information card for entry 1507681
Preview
| Coordinates | 1507681.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H21 Au Cl3 N3 O4 S2 |
|---|---|
| Calculated formula | C14 H21 Au Cl3 N3 O4 S2 |
| SMILES | C1(N(C=CN1Cc1ccccn1)CCCS(=O)(=O)O)=[Au](Cl)(Cl)Cl.CS(C)=O |
| Title of publication | Cycloisomerization versus hydration reactions in aqueous media: a Au(III)-NHC catalyst that makes the difference. |
| Authors of publication | Tomás-Mendivil, Eder; Toullec, Patrick Y.; Díez, Josefina; Conejero, Salvador; Michelet, Véronique; Cadierno, Victorio |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 10 |
| Pages of publication | 2520 - 2523 |
| a | 25.769 ± 0.005 Å |
| b | 11.48 ± 0.005 Å |
| c | 18.59 ± 0.005 Å |
| α | 90° |
| β | 107.214 ± 0.005° |
| γ | 90° |
| Cell volume | 5253 ± 3 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0911 |
| Residual factor for significantly intense reflections | 0.0824 |
| Weighted residual factors for significantly intense reflections | 0.2273 |
| Weighted residual factors for all reflections included in the refinement | 0.2386 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1507681.cif |
| 113507 | 2014-05-13 | cif/ Updating files of 1507681, 1507682 Original log message: Adding full bibliography for 1507681--1507682.cif. |
1507681.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507681.cif |
| 59782 | 2012-06-13 | cif/ Adding structures of 1507681, 1507682 via cif-deposit CGI script. |
1507681.cif |
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Users of the data should acknowledge the original authors of the
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