Information card for entry 1546703

Structure parameters

• Chemical name: 4-(2,4,6-Trimethylphenyl)butan-2-one
• Formula: C13 H18 O
• Calculated formula: C13 H18 O
• SMILES: C(=O)(C)CCc1c(cc(cc1C)C)C
• Title of publication: 4-(2,4,6-Trimethylphenyl)butan-2-one
• Authors of publication: Zhang, Lang-Jing; Kou, Jun-Feng; Liu, Feng-Yi
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 5
• Pages of publication: x170675
• a: 4.8462 ± 0.001 Å
• b: 7.8042 ± 0.0016 Å
• c: 30.996 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1172.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.131
• Residual factor for significantly intense reflections: 0.0806
• Weighted residual factors for significantly intense reflections: 0.148
• Weighted residual factors for all reflections included in the refinement: 0.1684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes