Information card for entry 7119098

Structure parameters

• Chemical name: (2S,3S)-3,7-dimethyl-2-(5-methyl-2-oxohexyl)-3- ((E)-6-methyl-3-oxohept-1-en-1-yl)-3,4-dihydronaphthalen-1(2H)-one
• Formula: C27 H38 O3
• Calculated formula: C27 H38 O3
• SMILES: O=C1c2c(ccc(c2)C)C[C@](/C=C/C(=O)CCC(C)C)([C@H]1CC(=O)CCC(C)C)C
• Title of publication: N-Heterocyclic carbene-catalyzed desymmetrization of functionalized 1,4-dienes via Stetter Reaction
• Authors of publication: Qiqiao Lin; Yuanzhen Li; Deb Kumar Das; Guoxiang Zhang; Zhifei Zhao; Shuang Yang; Xinqiang Fang
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 6459
• a: 5.8458 ± 0.0003 Å
• b: 12.3784 ± 0.0006 Å
• c: 16.7657 ± 0.0012 Å
• α: 90°
• β: 98.058 ± 0.006°
• γ: 90°
• Cell volume: 1201.22 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No