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Information card for entry 4108633
Preview
| Coordinates | 4108633.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C14 H16 O6 |
|---|---|
| Calculated formula | C14 H16 O6 |
| SMILES | O(c1cc2C(C(=O)OC)(C(=O)OC)Cc2cc1OC)C |
| Title of publication | Synthesis of Benzocyclobutenes by Palladium-Catalyzed C-H Activation of Methyl Groups: Method and Mechanistic Study |
| Authors of publication | Manon Chaumontet; Riccardo Piccardi; Nicolas Audic; Julien Hitce; Jean-Louis Peglion; Eric Clot; Olivier Baudoin |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2008 |
| Journal volume | 130 |
| Pages of publication | 15157 - 15166 |
| a | 8.784 ± 0.0004 Å |
| b | 14.031 ± 0.0004 Å |
| c | 22.2306 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2739.88 ± 0.18 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P c a b |
| Hall space group symbol | -P 2bc 2ac |
| Residual factor for all reflections | 0.0948 |
| Residual factor for significantly intense reflections | 0.0509 |
| Weighted residual factors for all reflections | 0.0986 |
| Weighted residual factors for significantly intense reflections | 0.0587 |
| Weighted residual factors for all reflections included in the refinement | 0.0587 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1357 |
| Diffraction radiation wavelength | 0.71069 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. |
4108633.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4108633.cif |
| 178832 | 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 4/10/86. |
4108633.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4108633.cif |
| 56998 | 2012-05-16 | cif/ Adding structures of 4108633 via cif-deposit CGI script. |
4108633.cif |
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Users of the data should acknowledge the original authors of the
structural data.