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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 |
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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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4030299.html
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Users of the data should acknowledge the original authors of the
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