Information card for entry 2101531

Structure parameters

• Chemical name: 1-(2-Methoxyphenyl)-4-[-(2-phtalimido)butylpiperazine hydrobromide emihydrate (NAN-190.HBr)
• Formula: C23 H29 Br N3 O3.5
• Calculated formula: C23 H29 Br N3 O3.5
• Title of publication: Stereochemistry of serotonin receptor ligands from crystallographic data. Crystal structures of NAN-190.HBr, 1-phenylbiguanide, MDL 72222 and mianserin.HCl and selectivity criteria towards 5-HT~1~, 5-HT~2~ and 5-HT~3~ receptor subtypes
• Authors of publication: Dalpiaz, A.; Ferretti, V.; Gilli, P.; Bertolasi, V.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 3
• Pages of publication: 509 - 518
• a: 21.916 ± 0.004 Å
• b: 15.207 ± 0.002 Å
• c: 14.052 ± 0.002 Å
• α: 90°
• β: 101.56 ± 0.01°
• γ: 90°
• Cell volume: 4588.2 ± 1.2 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.036
• Goodness-of-fit parameter for significantly intense reflections: 1.37
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No