Information card for entry 2240091

Structure parameters

• Chemical name: 1-Benzyl-4-(4-bromophenyl)-2-imino-1,2,5,6,7,8,9,10-octahydrocycloocta[<i>b</i>]pyridine-3-carbonitrile
• Formula: C25 H24 Br N3
• Calculated formula: C25 H24 Br N3
• SMILES: c1(c(c(c2c(CCCCCC2)n1Cc1ccccc1)c1ccc(cc1)Br)C#N)=N
• Title of publication: Isotypic crystal structures of 1-benzyl-4-(4-bromophenyl)-2-imino-1,2,5,6,7,8,9,10-octahydrocycloocta[<i>b</i>]pyridine-3-carbonitrile and 1-benzyl-4-(4-fluorophenyl)-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: 344 - 347
• a: 10.2103 ± 0.0003 Å
• b: 10.7643 ± 0.0004 Å
• c: 11.6942 ± 0.0004 Å
• α: 101.074 ± 0.001°
• β: 106.726 ± 0.001°
• γ: 115.058 ± 0.001°
• Cell volume: 1039.46 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes