Information card for entry 2215213

Structure parameters

• Chemical name: rac-(Z)-2-(2,4-Dichlorobenzylidene)-1-azabicyclo[2.2.2]octan-3-ol
• Formula: C14 H15 Cl2 N O
• Calculated formula: C14 H15 Cl2 N O
• SMILES: Clc1ccc(c(c1)Cl)/C=C1\N2CCC(C1O)CC2
• Title of publication: <i>rac</i>-(<i>Z</i>)-2-(2,4-Dichlorobenzylidene)-1-azabicyclo[2.2.2]octan-3-ol
• Authors of publication: Sonar, Vijayakumar N.; Parkin, Sean; Crooks, Peter A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3907 - o3907
• a: 6.1374 ± 0.0001 Å
• b: 10.3379 ± 0.0002 Å
• c: 10.634 ± 0.0002 Å
• α: 107.269 ± 0.001°
• β: 98.391 ± 0.001°
• γ: 96.098 ± 0.001°
• Cell volume: 629.36 ± 0.02 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes