Information card for entry 1566268

Structure parameters

• Formula: C25 H24 N2 O5 S
• Calculated formula: C25 H24 N2 O5 S
• SMILES: S(=O)(=O)(N(C[C@H]1c2ccccc2CO[C@@H]1C=C)Cc1ccccc1)c1ccc(cc1)N(=O)=O.S(=O)(=O)(N(C[C@@H]1c2ccccc2CO[C@H]1C=C)Cc1ccccc1)c1ccc(cc1)N(=O)=O
• 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: 14.60983 ± 0.00019 Å
• b: 31.1413 ± 0.0005 Å
• c: 10.11618 ± 0.00015 Å
• α: 90°
• β: 91.553 ± 0.0012°
• γ: 90°
• Cell volume: 4600.86 ± 0.12 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: 0.0792
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.2117
• Weighted residual factors for all reflections included in the refinement: 0.248
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No