Information card for entry 2203046

Structure parameters

• Formula: C16 H18 O2
• Calculated formula: C16 H18 O2
• SMILES: Oc1ccc(cc1)/C=C/C1=CC(=O)CC(C1)(C)C
• Title of publication: 3-(4-Hydroxystyryl)-1,1-dimethylcyclohex-3-en-5-one
• Authors of publication: Kolev, Tsonko; Berends, Thorsten; Preut, Hans; Spiteller, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 1
• Pages of publication: o31 - o32
• a: 14.693 ± 0.003 Å
• b: 6.0684 ± 0.0012 Å
• c: 15.266 ± 0.003 Å
• α: 90°
• β: 90.58 ± 0.03°
• γ: 90°
• Cell volume: 1361.1 ± 0.5 ų
• Cell temperature: 291 ± 1 K
• Ambient diffraction temperature: 291 ± 1 K
• 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 all reflections: 0.1759
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes