Information card for entry 4028846

Structure parameters

• Formula: C19 H20 O3
• Calculated formula: C19 H20 O3
• SMILES: C(=O)(c1ccccc1)c1cocc1C1(C)CC(C)(C)CC1=O
• Title of publication: Syntheses of 3,4-Disubstituted Pyrroles and Furans via Lewis Acid-Promoted Semipinacol Rearrangement/Alkyne-Ketone Metathesis Reaction of (C)-2-N- or O-((3-Arylpropargyl)methyl)-Tethered 3,5,5-Trimethyl-2,3-epoxycyclohexan-1-ones
• Authors of publication: Ming-Chang P. Yeh; Ming-Nan Lin; Ching-Hsien Hsu; Chia-Jung Liang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 12381 - 12396
• a: 8.1142 ± 0.0007 Å
• b: 9.5567 ± 0.0008 Å
• c: 10.7665 ± 0.001 Å
• α: 99.979 ± 0.002°
• β: 100.197 ± 0.002°
• γ: 91.307 ± 0.003°
• Cell volume: 808.04 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.119
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1449
• Weighted residual factors for all reflections included in the refinement: 0.1949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No