Information card for entry 7116141

Structure parameters

• Formula: C26 H24 N2 O4 S
• Calculated formula: C26 H24 N2 O4 S
• SMILES: S(=O)(=O)(N1[C@@H]2O[C@@](Oc3ccccc23)([C@@H]1c1cn(c2c1cccc2)C)C)c1ccc(cc1)C.S(=O)(=O)(N1[C@H]2O[C@](Oc3ccccc23)([C@H]1c1cn(c2c1cccc2)C)C)c1ccc(cc1)C
• Title of publication: Unprecedented synthesis of aza-bridged benzodioxepine derivatives through a tandem Rh(II)-catalyzed 1,3-rearrangement/[3+2] cycloaddition of carbonyltriazoles
• Authors of publication: Yong-Sheng Zhang; Xiang-Ying Tang; Min Shi
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 15971
• a: 8.7752 ± 0.0009 Å
• b: 24.925 ± 0.003 Å
• c: 10.2418 ± 0.0011 Å
• α: 90°
• β: 92.29 ± 0.002°
• γ: 90°
• Cell volume: 2238.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0639
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1324
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No