Information card for entry 1513955

Structure parameters

• Chemical name: trans-(2-allyl-2-methyl-3-oxotetrahydrofuran-5-yl)methyl 4-nitrobenzoate
• Formula: C16 H17 N O6
• Calculated formula: C16 H17 N O6
• SMILES: O1[C@](C(=O)C[C@H]1COC(=O)c1ccc(N(=O)=O)cc1)(C)CC=C.O1[C@@](C(=O)C[C@@H]1COC(=O)c1ccc(N(=O)=O)cc1)(C)CC=C
• Title of publication: Rhodium(II)-Catalyzed Stereocontrolled Synthesis of Dihydrofuran-3-imines from 1-Tosyl-1,2,3-triazoles.
• Authors of publication: Boyer, Alistair
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 6
• Pages of publication: 1660 - 1663
• a: 7.5175 ± 0.0003 Å
• b: 10.5792 ± 0.0004 Å
• c: 11.8536 ± 0.0005 Å
• α: 115.153 ± 0.002°
• β: 102.95 ± 0.002°
• γ: 96.901 ± 0.002°
• Cell volume: 806.44 ± 0.06 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No