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Information card for entry 4105299
Preview
| Coordinates | 4105299.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H21 N O4 S |
|---|---|
| Calculated formula | C16 H21 N O4 S |
| SMILES | S(=O)(=O)(NC1(C(=O)OCC)CCC=CC1)c1ccc(cc1)C |
| Title of publication | ESI-MS, DFT, and Synthetic Studies on the H2-Mediated Coupling of Acetylene: Insertion of C=X Bonds into Rhodacyclopentadienes and Brønsted Acid Cocatalyzed Hydrogenolysis of Organorhodium Intermediates |
| Authors of publication | Vanessa M. Williams; Jong Rock Kong; Byoung Joon Ko; Yogita Mantri; Jennifer S. Brodbelt; Mu-Hyun Baik; Michael J. Krische |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 16054 - 16062 |
| a | 8.5116 ± 0.0006 Å |
| b | 8.534 ± 0.0006 Å |
| c | 11.9392 ± 0.001 Å |
| α | 75.976 ± 0.003° |
| β | 82.396 ± 0.003° |
| γ | 74.39 ± 0.004° |
| Cell volume | 808.26 ± 0.11 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.1399 |
| Residual factor for significantly intense reflections | 0.1255 |
| Weighted residual factors for significantly intense reflections | 0.2089 |
| Weighted residual factors for all reflections included in the refinement | 0.2114 |
| Goodness-of-fit parameter for all reflections included in the refinement | 3.102 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4105299.cif |
| 178798 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/52. |
4105299.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4105299.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4105299.cif |
| 30494 | 2011-11-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4105299 via cif-deposit CGI script. |
4105299.cif |
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Users of the data should acknowledge the original authors of the
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