Information card for entry 2240159

Structure parameters

• Chemical name: 1-Benzyl-4-(2,4-dichlorophenyl)-2-imino-1,2,5,6,7,8,9,10-octahydrocycloocta[<i>b</i>]pyridine-3-carbonitrile
• Formula: C25 H23 Cl2 N3
• Calculated formula: C25 H23 Cl2 N3
• SMILES: c1(c(c(c2c(CCCCCC2)n1Cc1ccccc1)c1c(cc(cc1)Cl)Cl)C#N)=N
• Title of publication: Crystal structure of 1-benzyl-4-(2,4-dichlorophenyl)-2-imino-1,2,5,6,7,8,9,10-octahydrocycloocta[<i>b</i>]pyridine-3-carbonitrile
• Authors of publication: Nagalakshmi, R. A.; 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: 11
• Pages of publication: 441 - 443
• a: 13.0297 ± 0.0006 Å
• b: 8.5901 ± 0.0003 Å
• c: 19.7449 ± 0.0008 Å
• α: 90°
• β: 98.337 ± 0.001°
• γ: 90°
• Cell volume: 2186.62 ± 0.15 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: 0.0708
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1334
• Weighted residual factors for all reflections included in the refinement: 0.1508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes