Information card for entry 7219753

Structure parameters

• Common name: Compound 182
• Chemical name: 2-[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]-2,3,4,5-tetrahydro-1H-2-benzazepine
• Formula: C21 H26 N4 O2
• Calculated formula: C21 H26 N4 O2
• SMILES: O=N(=O)c1c(N2Cc3c(cccc3)CCC2)cc(N2CCN(CC2)C)cc1
• Title of publication: Rational design of 5-HT6R ligands using a bioisosteric strategy: Synthesis, biological evaluation and molecular modelling
• Authors of publication: Staroń, Jakub; Warszycki, Dawid; Kalinowska-Tłuścik, Justyna; Satała, Grzegorz; Bojarski, AJ
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 9.5413 ± 0.0002 Å
• b: 10.1771 ± 0.0002 Å
• c: 11.0759 ± 0.0002 Å
• α: 105.049 ± 0.002°
• β: 92.969 ± 0.002°
• γ: 114.71 ± 0.001°
• Cell volume: 927.62 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0377
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No