Information card for entry 1554565

Structure parameters

• Formula: C32 H27 N O4 S
• Calculated formula: C32 H27 N O4 S
• SMILES: S(=O)(=O)(N1c2c3c(oc2[C@@H]([C@@H](CC1=O)c1ccccc1)c1ccc(cc1)C)cccc3)c1ccc(cc1)C
• Title of publication: Bifunctional N-heterocyclic carbene catalyzed [3 + 4] annulation of enals with azadienes: enantioselective synthesis of benzofuroazepinones
• Authors of publication: Chen, Kun-Quan; Gao, Zhong-Hua; Ye, Song
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 3
• Pages of publication: 405
• a: 13.6813 ± 0.0019 Å
• b: 13.6813 ± 0.0019 Å
• c: 29.053 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5438.1 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.238
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No