Information card for entry 2240289

Structure parameters

• Chemical name: 2-Benzylamino-4-(4-bromophenyl)-6,7,8,9-tetrahydro-5<i>H</i>-cyclohepta[<i>b</i>]pyridine-3-carbonitrile
• Formula: C24 H22 Br N3
• Calculated formula: C24 H22 Br N3
• SMILES: C(#N)c1c(c2c(CCCCC2)nc1NCc1ccccc1)c1ccc(cc1)Br
• 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: 8.971 ± 0.0003 Å
• b: 9.3794 ± 0.0004 Å
• c: 24.9788 ± 0.0009 Å
• α: 90°
• β: 99.002 ± 0.002°
• γ: 90°
• Cell volume: 2075.89 ± 0.14 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: 0.0648
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes