Information card for entry 7108248

Structure parameters

• Formula: C25 H28 N2 O5 S
• Calculated formula: C25 H28 N2 O5 S
• SMILES: S(=O)(=O)(N1C=N[C@H]([C@@]21OC(=Cc1c(C2)cccc1)CCC)C(=O)OCC)c1ccc(cc1)C.S(=O)(=O)(N1C=N[C@@H]([C@]21OC(=Cc1c(C2)cccc1)CCC)C(=O)OCC)c1ccc(cc1)C
• Title of publication: A copper(I)-catalyzed reaction of 2-(2-ethynylphenyl)oxirane, sulfonyl azide, with 2-isocyanoacetate
• Authors of publication: Shaoyu Li; Jie Wu
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 8973
• a: 31.177 ± 0.014 Å
• b: 9.345 ± 0.004 Å
• c: 8.033 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2340.4 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No