Information card for entry 2240228

Structure parameters

• Chemical name: 2-Benzylamino-4-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5<i>H</i>-cyclohepta[<i>b</i>]pyridine-3-carbonitrile
• Formula: C25 H25 N3 O
• Calculated formula: C25 H25 N3 O
• SMILES: C(#N)c1c(c2c(CCCCC2)nc1NCc1ccccc1)c1ccc(cc1)OC
• Title of publication: Crystal structure of 2-benzylamino-4-(4-methoxyphenyl)-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: 2014
• Journal volume: 70
• Journal issue: 12
• Pages of publication: 525 - 527
• a: 8.8509 ± 0.0002 Å
• b: 9.6364 ± 0.0003 Å
• c: 12.909 ± 0.0004 Å
• α: 72.779 ± 0.002°
• β: 81.033 ± 0.001°
• γ: 76.457 ± 0.001°
• Cell volume: 1017.97 ± 0.05 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: 0.0433
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes