Information card for entry 2235787

Structure parameters

• Chemical name: <i>syn</i>-3-(4-Chlorobenzyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-ol
• Formula: C16 H23 Cl N2 O
• Calculated formula: C16 H23 Cl N2 O
• SMILES: Clc1ccc(CN2C[C@@]3(CNC[C@@](C2)(C)C3O)C)cc1
• Title of publication: <i>syn</i>-3-(4-Chlorobenzyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-ol
• Authors of publication: Kudryavtsev, Konstantin V.; Vatsadze, Sergey Z.; Semashko, Vera S.; Churakov, Andrei V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2373
• a: 7.9739 ± 0.0004 Å
• b: 16.812 ± 0.0009 Å
• c: 12.1103 ± 0.0006 Å
• α: 90°
• β: 107.52 ± 0.001°
• γ: 90°
• Cell volume: 1548.16 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes