Information card for entry 2019432

Structure parameters

• Chemical name: 2-Methoxy-4-(4-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: COc1ccc(cc1)c1c2CCCCCCc2nc(c1C#N)OC
• Title of publication: C—H···O and C—H···N interactions in three hexahydrocycloocta[<i>b</i>]pyridine-3-carbonitriles
• Authors of publication: Vishnupriya, R.; Suresh, J.; Maharani, S.; Kumar, R. Ranjith
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 2
• Pages of publication: 236 - 240
• a: 9.1018 ± 0.0003 Å
• b: 13.6319 ± 0.0004 Å
• c: 13.592 ± 0.0004 Å
• α: 90°
• β: 93.545 ± 0.002°
• γ: 90°
• Cell volume: 1683.2 ± 0.09 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: 0.0475
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes