Information card for entry 1506075

Structure parameters

• Formula: C28 H25 N3 O2 S
• Calculated formula: C28 H25 N3 O2 S
• SMILES: S(=O)(=O)(N1CC[C@@](C([C@H]1c1ccccc1)(C#N)C#N)(C=C)c1ccccc1)c1ccc(cc1)C.S(=O)(=O)(N1CC[C@](C([C@@H]1c1ccccc1)(C#N)C#N)(C=C)c1ccccc1)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: 12.7805 ± 0.0007 Å
• b: 14.9966 ± 0.0009 Å
• c: 13.5072 ± 0.0008 Å
• α: 90°
• β: 114.749 ± 0.001°
• γ: 90°
• Cell volume: 2351.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0857
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 0.852
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No