Information card for entry 4030299

Structure parameters

• 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 ų
• 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