Information card for entry 2220228

Structure parameters

• Chemical name: 1-(4-Methyl-1-naphthyl)ethanone
• Formula: C13 H12 O
• Calculated formula: C13 H12 O
• SMILES: O=C(c1c2ccccc2c(cc1)C)C
• Title of publication: 1-(4-Methyl-1-naphthyl)ethanone
• Authors of publication: Hu, Yong-Hong; Zhao, Xiao-Lei; Yang, Wen-Ge; Yao, Jin-Feng; Lu, Xiu-Tao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2307
• a: 15.449 ± 0.003 Å
• b: 7.829 ± 0.0016 Å
• c: 16.755 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2026.5 ± 0.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.132
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1549
• 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