Information card for entry 1504043

Structure parameters

• Common name: 09026a
• Formula: C15 H14 N2 O5 S
• Calculated formula: C15 H14 N2 O5 S
• SMILES: S(=O)(=O)(N1C=C2C[C@H]3O[C@@]2(C=C3)CC1)c1ccc(N(=O)=O)cc1.S(=O)(=O)(N1C=C2C[C@@H]3O[C@]2(C=C3)CC1)c1ccc(N(=O)=O)cc1
• Title of publication: Thermal intramolecular [4 + 2] cycloadditions of allenamides: a stereoselective tandem propargyl amide isomerization-cycloaddition.
• Authors of publication: Lohse, Andrew G.; Hsung, Richard P.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 15
• Pages of publication: 3430 - 3433
• a: 12.1557 ± 0.0015 Å
• b: 12.1854 ± 0.0015 Å
• c: 10.5038 ± 0.0013 Å
• α: 90°
• β: 106.703 ± 0.002°
• γ: 90°
• Cell volume: 1490.2 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0534
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No