Information card for entry 1566266

Structure parameters

• Formula: C25 H23 N3 O7 S
• Calculated formula: C25 H23 N3 O7 S
• SMILES: S(=O)(=O)(N(Cc1ccccc1)C[C@H]1c2c(cccc2)CO[C@H]1C=C)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: 7.5832 ± 0.0001 Å
• b: 15.8833 ± 0.0001 Å
• c: 10.5856 ± 0.0001 Å
• α: 90°
• β: 104.429 ± 0.001°
• γ: 90°
• Cell volume: 1234.78 ± 0.02 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 0.822
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No