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Information card for entry 4024344
Preview
| Coordinates | 4024344.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | methyl 2,4-dimethyl-1,3-dioxo-7-(trifluoromethyl)-2,3,3a,4,9,9a- hexahydro-1H-benzo[f]isoindole-4-carboxylate |
|---|---|
| Formula | C17 H16 F3 N O4 |
| Calculated formula | C17 H16 F3 N O4 |
| SMILES | FC(F)(F)c1cc2c(cc1)[C@](C(=O)OC)(C)[C@H]1[C@@H](C2)C(=O)N(C1=O)C.FC(F)(F)c1cc2c(cc1)[C@@](C(=O)OC)(C)[C@@H]1[C@H](C2)C(=O)N(C1=O)C |
| Title of publication | Cycloadditions of 1,1-Disubstituted Benzocyclobutenes Obtained by C(sp3)-H Activation |
| Authors of publication | Manon Chaumontet; Pascal Retailleau; Olivier Baudoin |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Pages of publication | 1774 - 1776 |
| a | 25.902 ± 0.004 Å |
| b | 28.819 ± 0.004 Å |
| c | 8.794 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6564 ± 2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 43 |
| Hermann-Mauguin space group symbol | F d d 2 |
| Hall space group symbol | F 2 -2d |
| Residual factor for all reflections | 0.0511 |
| Residual factor for significantly intense reflections | 0.0365 |
| Weighted residual factors for significantly intense reflections | 0.0884 |
| Weighted residual factors for all reflections included in the refinement | 0.0957 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4024344.cif |
| 178422 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/43. |
4024344.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024344.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024344.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4024344.cif |
| 948 | 2010-01-19 | cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition. |
4024344.cif |
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