Information card for entry 2232398

Structure parameters

• Common name: opipramol dihydrochloride
• Chemical name: 4-{3-[2-azatricyclo[9.4.0.0^3,8^]pentadeca-1(15),3,5,7,11,13-\ hexaen-2-yl]propyl}-1-(2-hydroxyethyl)piperazine-1,4-diium dichloride
• Formula: C23 H31 Cl2 N3 O
• Calculated formula: C23 H31 Cl2 N3 O
• SMILES: OCC[NH+]1CC[NH+](CCCN2c3c(C=Cc4c2cccc4)cccc3)CC1.[Cl-].[Cl-]
• Title of publication: Opipramol dihydrochloride
• Authors of publication: Betz, Richard; Gerber, Thomas; Hosten, Eric; Siddaraju, Budanoor P.; Yathirajan, Hemmige S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o2994 - o2995
• a: 33.6581 ± 0.0006 Å
• b: 9.4265 ± 0.0002 Å
• c: 6.8978 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2188.52 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0312
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes