Information card for entry 2211859

Structure parameters

• Chemical name: 1,3-Dipropionyl-2,4,6-trimethylbenzene
• Formula: C15 H20 O2
• Calculated formula: C15 H20 O2
• SMILES: O=C(c1c(c(c(cc1C)C)C(=O)CC)C)CC
• Title of publication: 1,3-Dipropionyl-2,4,6-trimethylbenzene
• Authors of publication: Pinkus, A.G.; Klausmeyer, Kevin K.; Kalyanam, Nagabushanam
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o277 - o278
• a: 7.9058 ± 0.001 Å
• b: 21.191 ± 0.003 Å
• c: 8.8305 ± 0.0013 Å
• α: 90°
• β: 111.989 ± 0.004°
• γ: 90°
• Cell volume: 1371.8 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0347
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes