Information card for entry 2018518

Structure parameters

• Chemical name: 1-(11-hydroxy-5<i>H</i>-dibenzo[<i>b</i>,<i>e</i>]diazepin-5-yl)-2- {4-[3-(1<i>H</i>-imidazol-1-yl)propyl]piperidin-1-yl}ethanone ethanol monosolvate
• Formula: C28 H35 N5 O3
• Calculated formula: C28 H35 N5 O3
• Title of publication: Two dibenzodiazepinone molecules with dissimilar dimeric associations and apparent different tautomeric forms
• Authors of publication: Keller, Max; Bhadbhade, Mohan M.; Read, Roger W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o240 - o246
• a: 8.7319 ± 0.0008 Å
• b: 16.0343 ± 0.0016 Å
• c: 19.2802 ± 0.0018 Å
• α: 93.029 ± 0.005°
• β: 95.427 ± 0.005°
• γ: 93.662 ± 0.005°
• Cell volume: 2677.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2457
• Residual factor for significantly intense reflections: 0.0856
• Weighted residual factors for significantly intense reflections: 0.1878
• Weighted residual factors for all reflections included in the refinement: 0.2699
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No