Information card for entry 4028842

Structure parameters

• Formula: C27 H32 N2 O3 S
• Calculated formula: C26 H29 N O4 S
• SMILES: c1(ccc(C)cc1)S(=O)(=O)N(CC#Cc1ccccc1)CC(=O)C1(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: 19.08 ± 0.006 Å
• b: 6.626 ± 0.002 Å
• c: 20.154 ± 0.006 Å
• α: 90°
• β: 111.498 ± 0.005°
• γ: 90°
• Cell volume: 2370.7 ± 1.3 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: 0.1383
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.175
• Weighted residual factors for all reflections included in the refinement: 0.2231
• Goodness-of-fit parameter for all reflections included in the refinement: 0.856
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No