Information card for entry 7154546

Structure parameters

• Chemical name: dimethyl 4-((2-bromophenyl)amino)quinoline-2,3-dicarboxylate
• Formula: C19 H16 Br N2 O4
• Calculated formula: C19 H16 Br N2 O4
• SMILES: Brc1c(Nc2c3ccccc3nc(C(=O)OC)c2C(=O)OC)cccc1
• Title of publication: A new route for the synthesis of highly substituted 4-aminoquinoline drug like molecules via aza hetero-Diels-Alder reaction.
• Authors of publication: Vidyacharan, Shinde; Sagar, A.; Sharada, Duddu S.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 28
• Pages of publication: 7614 - 7618
• a: 8.42 ± 0.0012 Å
• b: 10.1497 ± 0.0007 Å
• c: 11.203 ± 0.0017 Å
• α: 66.531 ± 0.011°
• β: 88.054 ± 0.012°
• γ: 88.057 ± 0.01°
• Cell volume: 877.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0717
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No