Information card for entry 4035179

Structure parameters

• Formula: C22 H16 N2 O
• Calculated formula: C22 H16 N2 O
• SMILES: N12N(C(=O)c3ccccc3)c3c([C@H]1C=Cc1c2cccc1)cccc3
• Title of publication: Catalyst and Additive-Free Diastereoselective 1,3-Dipolar Cycloaddition of Quinolinium Imides with Olefins, Maleimides, and Benzynes: Direct Access to Fused N,N'-Heterocycles with Promising Activity against a Drug-Resistant Malaria Parasite.
• Authors of publication: Kumar, Rakesh; Chaudhary, Sandeep; Kumar, Rohit; Upadhyay, Pooja; Sahal, Dinkar; Sharma, Upendra
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 19
• Pages of publication: 11552 - 11570
• a: 5.3633 ± 0.0004 Å
• b: 9.1569 ± 0.0012 Å
• c: 9.3749 ± 0.001 Å
• α: 115.199 ± 0.013°
• β: 93.554 ± 0.008°
• γ: 98.472 ± 0.009°
• Cell volume: 408.03 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1148
• Residual factor for significantly intense reflections: 0.1037
• Weighted residual factors for significantly intense reflections: 0.2701
• Weighted residual factors for all reflections included in the refinement: 0.2971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.273
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No