Information card for entry 2240290

Structure parameters

• Chemical name: 2-Benzylamino-4-(4-chlorophenyl)-6,7,8,9-tetrahydro-5<i>H</i>-cyclohepta[<i>b</i>]pyridine-3-carbonitrile
• Formula: C24 H22 Cl N3
• Calculated formula: C24 H22 Cl N3
• SMILES: C(#N)c1c(c2c(CCCCC2)nc1NCc1ccccc1)c1ccc(cc1)Cl
• Title of publication: Crystal structures of 2-benzylamino-4-(4-bromophenyl)-6,7,8,9-tetrahydro-5<i>H</i>-cyclohepta[<i>b</i>]pyridine-3-carbonitrile and 2-benzylamino-4-(4-chlorophenyl)-6,7,8,9-tetrahydro-5<i>H</i>-cyclohepta[<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: 2015
• Journal volume: 71
• Journal issue: 1
• Pages of publication: 12 - 15
• a: 9.002 ± 0.005 Å
• b: 10.097 ± 0.005 Å
• c: 11.856 ± 0.005 Å
• α: 94.939 ± 0.005°
• β: 108.204 ± 0.005°
• γ: 101.272 ± 0.005°
• Cell volume: 991.3 ± 0.8 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: 0.0522
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes