Information card for entry 2016243

Structure parameters

• Chemical name: 2-(2-methylprop-1-enyl)-8-nitroquinoline
• Formula: C13 H12 N2 O2
• Calculated formula: C13 H12 N2 O2
• SMILES: c1(ccc2c(c(N(=O)=O)ccc2)n1)C=C(C)C
• Title of publication: Quinoline derivatives: potential antiparasitic and antiviral agents
• Authors of publication: Sopková-de Oliveira Santos, Jana; Verhaeghe, Pierre; Lohier, Jean-François; Rathelot, Pascal; Vanelle, Patrice; Rault, Sylvain
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o643 - o645
• a: 11.5578 ± 0.0005 Å
• b: 6.8987 ± 0.0003 Å
• c: 13.99 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1115.48 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes