Information card for entry 7112576

Structure parameters

• Common name: 5-((1-(4-methoxybenzyl)piperidin-4-yl)methyloxy)pyrrolo (1,2- a)thieno(3,2-e)pyrazine
• Chemical name: 5-[(1-(4-methoxybenzyl)piperidin-4-yl)methyloxy]pyrrolo [1,2-a]thieno[3,2-e]pyrazine
• Formula: C23 H25 N3 O2 S
• Calculated formula: C23 H25 N3 O2 S
• SMILES: s1c2n3c(c(OCC4CCN(CC4)Cc4ccc(OC)cc4)nc2cc1)ccc3
• Title of publication: Synthesis of dual AChE/5-HT4 receptor multi-target directed ligands
• Authors of publication: Lecoutey, Cédric; Rochais, Christophe; Genest, David; Butt-Gueulle, Sabrina; Ballandonne, Céline; Corvaisier, Sophie; Dulin, Fabienne; Lepailleur, Alban; Sopkova-de Oliveira Santos, Jana; Dallemagne, Patrick
• Journal of publication: MedChemComm
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 5
• Pages of publication: 627
• a: 18.4455 ± 0.0005 Å
• b: 5.8641 ± 0.0002 Å
• c: 20.5004 ± 0.0006 Å
• α: 90°
• β: 114.067 ± 0.001°
• γ: 90°
• Cell volume: 2024.69 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0636
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No