Information card for entry 2238088

Structure parameters

• Chemical name: 3-[(1-Bromonaphthalen-2-yl)methoxy]-5,5-dimethylcyclohex-2-enone
• Formula: C19 H19 Br O2
• Calculated formula: C19 H19 Br O2
• SMILES: O=C1C=C(OCc2ccc3c(c2Br)cccc3)CC(C1)(C)C
• Title of publication: 3-[(1-Bromonaphthalen-2-yl)methoxy]-5,5-dimethylcyclohex-2-enone
• Authors of publication: Fang, Liang-Liang; Liu, Nan; Zhang, Xin-Ying
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o758
• a: 13.986 ± 0.003 Å
• b: 9.997 ± 0.0018 Å
• c: 11.859 ± 0.002 Å
• α: 90°
• β: 91.169 ± 0.002°
• γ: 90°
• Cell volume: 1657.8 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0979
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1782
• Weighted residual factors for all reflections included in the refinement: 0.1986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes