Information card for entry 7219752

Structure parameters

• Chemical name: 2-[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]-1,2,3,4-tetrahydroisoquinoline
• Formula: C20 H24 N4 O2
• Calculated formula: C20 H24 N4 O2
• SMILES: O=N(=O)c1c(N2Cc3c(CC2)cccc3)cc(N2CCN(C)CC2)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: 14.6428 ± 0.0003 Å
• b: 7.5669 ± 0.0001 Å
• c: 16.1976 ± 0.0003 Å
• α: 90°
• β: 100.828 ± 0.002°
• γ: 90°
• Cell volume: 1762.75 ± 0.06 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No