Information card for entry 7052021

Structure parameters

• Formula: C20 H23 N O
• Calculated formula: C20 H23 N O
• SMILES: N1(C[C@H](C(=O)[C@H](C1)Cc1ccccc1)Cc1ccccc1)C
• Title of publication: Links between through-bond interactions and assembly structure in simple piperidones
• Authors of publication: Yuan, Ling; Sumpter, Bobby G.; Abboud, Khalil A.; Castellano, Ronald K.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2008
• Journal volume: 32
• Journal issue: 11
• Pages of publication: 1924
• a: 9.5059 ± 0.0007 Å
• b: 12.397 ± 0.0009 Å
• c: 14.7096 ± 0.0011 Å
• α: 90°
• β: 102.928 ± 0.002°
• γ: 90°
• Cell volume: 1689.5 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0696
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0668
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 0.787
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No