Information card for entry 2239540

Structure parameters

• Chemical name: 2-Methoxy-4-(2-methoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[<i>b</i>]pyridine-3-carbonitrile
• Formula: C20 H22 N2 O2
• Calculated formula: C20 H22 N2 O2
• SMILES: COc1ccccc1c1c2CCCCCCc2nc(c1C#N)OC
• Title of publication: 2-Methoxy-4-(2-methoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[<i>b</i>]pyridine-3-carbonitrile
• Authors of publication: Vishnupriya, R.; Suresh, J.; Maharani, S.; Kumar, R. Ranjith; Lakshman, P. L. Nilantha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 6
• Pages of publication: o656
• a: 11.1652 ± 0.001 Å
• b: 11.4205 ± 0.0009 Å
• c: 14.854 ± 0.0011 Å
• α: 90°
• β: 111.763 ± 0.002°
• γ: 90°
• Cell volume: 1759.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0822
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes