Information card for entry 2230736

Structure parameters

• Common name: Opipramol
• Chemical name: 2-{4-[3-(5<i>H</i>-dibenz[<i>b</i>,<i>f</i>]azepin-5- yl)propyl]piperazin-1-yl}ethanol
• Formula: C23 H29 N3 O
• Calculated formula: C23 H29 N3 O
• SMILES: OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc23)CC1
• Title of publication: Opipramol
• Authors of publication: Fun, Hoong-Kun; Loh, Wan-Sin; Siddegowda, M. S.; Yathirajan, H. S.; Narayana, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1598
• a: 12.6215 ± 0.0002 Å
• b: 10.5929 ± 0.0002 Å
• c: 14.3629 ± 0.0002 Å
• α: 90°
• β: 90.966 ± 0.001°
• γ: 90°
• Cell volume: 1920.02 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0516
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1168
• 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