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Information card for entry 4024345
Preview
| Coordinates | 4024345.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | methyl 2-methyl-1,3-dioxo-4-propyl-2,3,3a,4,9,9a-hexahydro-1H-benzo[f] isoindole-4-carboxylate |
|---|---|
| Formula | C18 H21 N O4 |
| Calculated formula | C18 H21 N O4 |
| SMILES | O=C(OC)[C@@]1(c2c(cccc2)C[C@@H]2[C@H]1C(=O)N(C2=O)C)CCC.O=C(OC)[C@]1(c2c(cccc2)C[C@H]2[C@@H]1C(=O)N(C2=O)C)CCC |
| 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 | 13.432 ± 0.003 Å |
| b | 6.906 ± 0.002 Å |
| c | 19.147 ± 0.003 Å |
| α | 90° |
| β | 113.59 ± 0.01° |
| γ | 90° |
| Cell volume | 1627.7 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0803 |
| Residual factor for significantly intense reflections | 0.0489 |
| Weighted residual factors for significantly intense reflections | 0.1222 |
| Weighted residual factors for all reflections included in the refinement | 0.1405 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178422 (current) | 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. |
4024345.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024345.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024345.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. |
4024345.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. |
4024345.cif |
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