Information card for entry 2216002

Structure parameters

• Chemical name: 5-[3-(Dimethylamino)propyl]-5H-dibenzo[a,d]cycloheptan-5-ol
• Formula: C20 H23 N O
• Calculated formula: C20 H23 N O
• SMILES: OC1(CCCN(C)C)c2ccccc2C=Cc2ccccc12
• Title of publication: 5-[3-(Dimethylamino)propyl]-5<i>H</i>-dibenzo[<i>a</i>,<i>d</i>]cycloheptan-5-ol
• Authors of publication: Li, Xiang; Chen, Jun; Wan, Dan; Han, Feng; Yao, Cheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4460 - o4460
• a: 11.127 ± 0.002 Å
• b: 11.325 ± 0.002 Å
• c: 13.155 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1657.7 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1223
• Residual factor for significantly intense reflections: 0.0798
• Weighted residual factors for significantly intense reflections: 0.1708
• Weighted residual factors for all reflections included in the refinement: 0.2007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes