Information card for entry 4516892

Structure parameters

• Formula: C23 H29 N O3
• Calculated formula: C23 H29 N O3
• SMILES: O([C@H]([C@H]1[C@H](C(=O)c2ccccc2)C1)C)C(=O)NC12CC3CC(C1)CC(C2)C3
• Title of publication: Anti-addition of Dimethylsulfoxonium Methylide to Acyclic α,β-Unsaturated Ketones and Its Application in Formal Synthesis of an Eicosanoid.
• Authors of publication: Angamuthu, Venkatachalam; Chang, Wen-Jung; Hou, Duen-Ren
• Journal of publication: ACS omega
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 8
• Pages of publication: 4088 - 4099
• a: 12.4742 ± 0.0005 Å
• b: 9.8102 ± 0.0004 Å
• c: 17.1419 ± 0.0008 Å
• α: 90°
• β: 103.499 ± 0.002°
• γ: 90°
• Cell volume: 2039.78 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1821
• Weighted residual factors for all reflections included in the refinement: 0.1971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No