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Information card for entry 4024259
Preview
| Coordinates | 4024259.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H18 Br N O6 |
|---|---|
| Calculated formula | C22 H18 Br N O6 |
| SMILES | Brc1c2ccccc2cn(c1c1ccc(cc1)OC)=C(C(=O)C(=O)OC)C(=O)OC |
| Title of publication | Tandem Electrophilic Cyclization-[3+2] Cycloaddition-Rearrangement Reactions of 2-Alkynylbenzaldoxime, DMAD, and Br2 |
| Authors of publication | Qiuping Ding; Zhiyong Wang; Jie Wu |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Pages of publication | 921 - 924 |
| a | 8.3521 ± 0.0002 Å |
| b | 15.6627 ± 0.0003 Å |
| c | 17.7796 ± 0.0004 Å |
| α | 74.325 ± 0.001° |
| β | 89.989 ± 0.002° |
| γ | 77.082 ± 0.001° |
| Cell volume | 2178.19 ± 0.08 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.1009 |
| Residual factor for significantly intense reflections | 0.0724 |
| Weighted residual factors for significantly intense reflections | 0.2266 |
| Weighted residual factors for all reflections included in the refinement | 0.2542 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178421 (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 4/02/42. |
4024259.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024259.cif |
| 53451 | 2012-04-20 | cif/4 Fixing a few Z/formula values. |
4024259.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024259.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. |
4024259.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. |
4024259.cif |
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