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Information card for entry 4022765
Preview
| Coordinates | 4022765.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C32 H24 F9 N5 O2 |
|---|---|
| Calculated formula | C32 H24 F9 N5 O2 |
| SMILES | FC(F)(F)c1ccc([N-]C(=O)c2n([n+](c3c2cccc3)C)C)cc1.FC(F)(F)c1ccc(NC(=O)Nc2ccc(cc2)C(F)(F)F)cc1 |
| Title of publication | Translation of Pseudo-Cross-Conjugation into Chemistry: Cycloadditions of Mesomeric Betaines to the New Ring System Spiro[indazole-3,3'-pyrrole] |
| Authors of publication | Andreas Schmidt; Tobias Habeck; Anika Sabine Lindner; Bohdan Snovydovych; Jan Christoph Namyslo; Arnold Adam; Mimoza Gjikaj |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2007 |
| Journal volume | 72 |
| Pages of publication | 2236 - 2239 |
| a | 10.628 ± 0.002 Å |
| b | 12 ± 0.002 Å |
| c | 14.657 ± 0.003 Å |
| α | 69.313 ± 0.014° |
| β | 84.535 ± 0.016° |
| γ | 64.991 ± 0.015° |
| Cell volume | 1581.6 ± 0.6 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 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 | 0.0927 |
| Residual factor for significantly intense reflections | 0.0859 |
| Weighted residual factors for significantly intense reflections | 0.1413 |
| Weighted residual factors for all reflections included in the refinement | 0.1167 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 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. |
4022765.cif |
| 178406 | 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 4/02/27. |
4022765.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4022765.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4022765.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. |
4022765.cif |
| 430 | 2008-07-18 | Adding CIFs from the J-Org-Chem-2002-2003-2007/ deposition. |
4022765.cif |
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