Information card for entry 2018795

Structure parameters

• Chemical name: 4-Allyloxy-7-chloroquinoline
• Formula: C12 H10 Cl N O
• Calculated formula: C12 H10 Cl N O
• SMILES: Clc1ccc2c(OCC=C)ccnc2c1
• Title of publication: Substituted 4-alkoxy-7-Cl-quinolines exhibiting π‒π stacking
• Authors of publication: Gomes, Ligia R.; Low, John Nicolson; Wardell, James L.; de Cardoso, Laura N.; De Souza, Marcus V. N.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: 191 - 194
• a: 3.937 ± 0.0009 Å
• b: 11.977 ± 0.003 Å
• c: 21.482 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1013 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes