Information card for entry 1506074

Structure parameters

• Formula: C22 H20 N2 O4 S
• Calculated formula: C22 H20 N2 O4 S
• SMILES: S(=O)(=O)(N1CC[C@H]([C@@]2(C(=O)Oc3c([C@H]12)cccc3)C#N)C=C)c1ccc(cc1)C.S(=O)(=O)(N1CC[C@@H]([C@]2(C(=O)Oc3c([C@@H]12)cccc3)C#N)C=C)c1ccc(cc1)C
• Title of publication: Decarboxylative ring contractions and olefin insertions of vinyl oxazinanones.
• Authors of publication: Wang, Chao; Tunge, Jon A.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 15
• Pages of publication: 3211 - 3214
• a: 7.7457 ± 0.0006 Å
• b: 8.3807 ± 0.0006 Å
• c: 15.1631 ± 0.0012 Å
• α: 85.166 ± 0.002°
• β: 89.549 ± 0.002°
• γ: 74.976 ± 0.001°
• Cell volume: 947.18 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No