Information card for entry 7116143

Structure parameters

• Formula: C17 H15 N O4 S
• Calculated formula: C17 H15 N O4 S
• SMILES: S(=O)(=O)(N1[C@@H]2Oc3c([C@H]1OC2=C)cccc3)c1ccc(cc1)C.S(=O)(=O)(N1[C@H]2Oc3c([C@@H]1OC2=C)cccc3)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: 17.324 ± 0.008 Å
• b: 15.968 ± 0.008 Å
• c: 5.799 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1604.2 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1266
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.148
• Weighted residual factors for all reflections included in the refinement: 0.1718
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No