Information card for entry 2235782

Structure parameters

• Chemical name: 1-(Adamantan-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
• Formula: C20 H24 O2
• Calculated formula: C20 H24 O2
• SMILES: C12(CC3CC(CC(C1)C3)C2)C(=O)/C=C/c1ccc(cc1)OC
• Title of publication: 1-(Adamantan-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
• Authors of publication: Nguyen, Thy M.; Fronczek, Frank R.; Watkins, Steven F.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2537
• a: 6.4648 ± 0.0001 Å
• b: 16.4712 ± 0.0003 Å
• c: 14.6134 ± 0.0004 Å
• α: 90°
• β: 92.612 ± 0.001°
• γ: 90°
• Cell volume: 1554.46 ± 0.06 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Cell measurement pressure: 101.3 kPa
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes