Information card for entry 2236129

Structure parameters

• Chemical name: 1-[(3<i>RS</i>,4<i>RS</i>)-1-Benzyl-4-methylpiperidin-3-yl]- 1,6-dihydroimidazo[4,5-<i>d</i>]pyrrolo[2,3-<i>b</i>]pyridine hemihydrate
• Formula: C21 H24 N5 O0.5
• Calculated formula: C21 H24 N5 O0.5
• SMILES: n1(cnc2cnc3[nH]ccc3c12)[C@H]1[C@H](CCN(C1)Cc1ccccc1)C.n1(cnc2cnc3[nH]ccc3c12)[C@@H]1[C@@H](CCN(C1)Cc1ccccc1)C.O
• Title of publication: 1-[(3<i>RS</i>,4<i>RS</i>)-1-Benzyl-4-methylpiperidin-3-yl]-1,6-dihydroimidazo[4,5-<i>d</i>]pyrrolo[2,3-<i>b</i>]pyridine hemihydrate
• Authors of publication: Pfaffenrot, Ellen; Schollmeyer, Dieter; Laufer, Stefan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o3052
• a: 17.3606 ± 0.0019 Å
• b: 10.0422 ± 0.001 Å
• c: 22.995 ± 0.002 Å
• α: 90°
• β: 100.965 ± 0.003°
• γ: 90°
• Cell volume: 3935.7 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes