Information card for entry 4028841

Structure parameters

• Formula: C23 H23 Br2 N O3 S
• Calculated formula: C23 H23 Br2 N O3 S
• SMILES: c1(ccc(C)cc1)S(=O)(=O)N1CC2=C(c3ccccc3[C@@]32CCC[C@@H]([C@@]3(C1)O)Br)Br.c1(ccc(C)cc1)S(=O)(=O)N1CC2=C(c3ccccc3[C@]32CCC[C@H]([C@]3(C1)O)Br)Br
• 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: 27.4024 ± 0.0016 Å
• b: 7.8236 ± 0.0005 Å
• c: 20.6553 ± 0.0013 Å
• α: 90°
• β: 90.576 ± 0.002°
• γ: 90°
• Cell volume: 4428 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No