Information card for entry 1566267

Structure parameters

• Formula: C25 H21 N3 O7 S
• Calculated formula: C25 H22 N3 O7 S
• SMILES: S(=O)(=O)(N(C[C@H]1c2ccccc2CO[C@H]1C=C)Cc1ccccc1)c1c(N(=O)=O)cc(N(=O)=O)cc1.S(=O)(=O)(N(C[C@@H]1c2ccccc2CO[C@@H]1C=C)Cc1ccccc1)c1c(N(=O)=O)cc(N(=O)=O)cc1
• Title of publication: Highly regioselective and diastereodivergent aminomethylative annulation of dienyl alcohols enabled by a hydrogen-bonding assisting effect
• Authors of publication: Huang, Yao; Zou, Suchen; Yu, Bangkui; Yan, Xuyang; Liu, Song; Huang, Hanmin
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 8
• Pages of publication: 2317 - 2323
• a: 7.2994 ± 0.0002 Å
• b: 8.0887 ± 0.0003 Å
• c: 21.2887 ± 0.0008 Å
• α: 91.614 ± 0.003°
• β: 94.807 ± 0.002°
• γ: 100.145 ± 0.002°
• Cell volume: 1231.76 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0629
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1702
• Weighted residual factors for all reflections included in the refinement: 0.1764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No