Information card for entry 7154561

Structure parameters

• Formula: C17 H15 Br N2 O
• Calculated formula: C17 H15 Br N2 O
• SMILES: [Br-].c1cccc2[n+]1c1c(cn2)CCc2cc(ccc12)OC
• Title of publication: Pyrido[1,2-a]pyrimidinium ions - a novel bridgehead nitrogen heterocycles: synthesis, characterisation, and elucidation of DNA binding and cell imaging properties.
• Authors of publication: Manna, Susanta Kumar; Mandal, Arabinda; Mondal, Suresh Kumar; Adak, Arup Kr; Jana, Akash; Das, Somnath; Chattopadhyay, Sourav; Roy, Somenath; Ghorai, Shyamal Kr; Samanta, Shubhankar; Hossain, Maidul; Baidya, Mahiuddin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 29
• Pages of publication: 8037 - 8047
• a: 6.8274 ± 0.0002 Å
• b: 8.3498 ± 0.0002 Å
• c: 14.5138 ± 0.0004 Å
• α: 90.1471 ± 0.001°
• β: 101.323 ± 0.001°
• γ: 107.632 ± 0.0009°
• Cell volume: 771.47 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0406
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No