Information card for entry 7155324

Structure parameters

• Chemical name: 13-(tert-butylamino)-5,6-dihydropyrido[2',1':2,3]imidazo[5,1-a]isoquinolin-7-ium bromide
• Formula: C19 H22 Br N3
• Calculated formula: C19 H22 Br N3
• SMILES: [Br-].n12c(NC(C)(C)C)c3[n+](c1cccc2)CCc1c3cccc1
• Title of publication: A metal-free cyclic iminium induced one-pot double annulation cascade: access to dihydroisoquinolinium (DHIQ) salts.
• Authors of publication: Sagar, A.; Nagarjuna Babu, Venkata; Shinde, Anand H.; Sharada, Duddu S.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 44
• Pages of publication: 10366 - 10370
• a: 9.8675 ± 0.0005 Å
• b: 10.2949 ± 0.0005 Å
• c: 11.0351 ± 0.0006 Å
• α: 117.594 ± 0.005°
• β: 105.751 ± 0.005°
• γ: 97.854 ± 0.004°
• Cell volume: 909.82 ± 0.11 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No