Information card for entry 4028845

Structure parameters

• Formula: C17 H19 N O2 S
• Calculated formula: C17 H19 N O2 S
• SMILES: c1ccc(C(=O)c2c[nH]cc2C2(CC(C)(C)CC2=O)C)s1
• 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: 13.04 ± 0.03 Å
• b: 6.146 ± 0.015 Å
• c: 19.61 ± 0.05 Å
• α: 90°
• β: 91.44 ± 0.05°
• γ: 90°
• Cell volume: 1571 ± 7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.4288
• Residual factor for significantly intense reflections: 0.0991
• Weighted residual factors for significantly intense reflections: 0.2046
• Weighted residual factors for all reflections included in the refinement: 0.403
• Goodness-of-fit parameter for all reflections included in the refinement: 0.881
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No