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Information card for entry 4101742
Preview
| Coordinates | 4101742.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H21 N O6 |
|---|---|
| Calculated formula | C19 H21 N O6 |
| SMILES | C1(CC2C(c3cc(N(=O)=O)ccc3C=C2C1)(C)C)(C(=O)OC)C(=O)OC |
| Title of publication | Gold(I)-Catalyzed Intramolecular [4+2] Cycloadditions of Arylalkynes or 1,3-Enynes with Alkenes: Scope and Mechanism |
| Authors of publication | Nieto-Oberhuber, Cristina; Pérez-Galán, Patricia; Herrero-Gómez, Elena; Lauterbach, Thorsten; Rodríguez, Cristina; López, Salomé; Bour, Christophe; Rosellón, Antonio; Cárdenas, Diego J.; Echavarren, Antonio M. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2008 |
| Journal volume | 130 |
| Journal issue | 1 |
| Pages of publication | 269 - 279 |
| a | 6.8152 ± 0.0011 Å |
| b | 10.669 ± 0.002 Å |
| c | 12.389 ± 0.002 Å |
| α | 81.193 ± 0.005° |
| β | 75.297 ± 0.005° |
| γ | 85.65 ± 0.005° |
| Cell volume | 860.4 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.1077 |
| Residual factor for significantly intense reflections | 0.0744 |
| Weighted residual factors for significantly intense reflections | 0.2096 |
| Weighted residual factors for all reflections included in the refinement | 0.239 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| 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. |
4101742.cif |
| 288243 | 2023-12-12 | cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9841. This change affected only the misspelt variants of the '_diffrn_measurement_specimen_support' data name. |
4101742.cif |
| 178763 | 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 4/10/17. |
4101742.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4101742.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4101742.cif |
| 22674 | 2011-07-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4101742 via cif-deposit CGI script. |
4101742.cif |
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Users of the data should acknowledge the original authors of the
structural data.