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Information card for entry 4030299
Preview
| Coordinates | 4030299.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 6-methyl-10-oxo-11,11-diphenyl-4,4a,10,11-tetrahydro- 9H-9-aza-11b-azoniabenzo[de]fluorene bromide |
|---|---|
| Formula | C29 H26 Br N3 O |
| Calculated formula | C29 H26 Br N3 O |
| SMILES | [Br-].c1ccc2C[C@@H]3C=C(C=C[C@]43NC(=O)C(c1[n+]24)(c1ccccc1)c1ccccc1)C.N#CC.[Br-].c1ccc2C[C@H]3C=C(C=C[C@@]43NC(=O)C(c1[n+]24)(c1ccccc1)c1ccccc1)C.N#CC |
| Title of publication | Transformation of Zwitterionic Pyridine Derivatives to a Spiro-Fused Ring System: Azoniabenzo[de]fluorine. Synthesis and Mechanistic Rationalization. |
| Authors of publication | Palkó, Roberta; Egyed, Orsolya; Rokob, Tibor András; Bombicz, Petra; Riedl, Zsuzsanna; Hajós, György |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 80 |
| Journal issue | 1 |
| Pages of publication | 174 |
| a | 8.9351 ± 0.0003 Å |
| b | 10.5522 ± 0.0003 Å |
| c | 14.2075 ± 0.0004 Å |
| α | 91.2659 ± 0.0009° |
| β | 104.146 ± 0.0014° |
| γ | 104.655 ± 0.0014° |
| Cell volume | 1251.64 ± 0.07 Å3 |
| Cell temperature | 294 ± 1 K |
| Ambient diffraction temperature | 294 ± 1 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 | 0.0384 |
| Residual factor for significantly intense reflections | 0.0327 |
| Weighted residual factors for significantly intense reflections | 0.081 |
| Weighted residual factors for all reflections included in the refinement | 0.0839 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178481 (current) | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/02. |
4030299.cif |
| 130707 | 2015-02-04 | cif/ Updating files of 4030299 Original log message: Adding full bibliography for 4030299.cif. |
4030299.cif |
| 128329 | 2014-12-06 | cif/ Adding structures of 4030299 via cif-deposit CGI script. |
4030299.cif |
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