Information card for entry 7061259

Structure parameters

• Formula: C24 H24 N2 O3 S
• Calculated formula: C24 H24 N2 O3 S
• SMILES: S(=O)(=O)(N1CC2(OCCCC2)c2c(C1)cc(cc2)c1ccccc1)c1ncccc1
• Title of publication: Construction of 4-spiroannulated tetrahydroisoquinoline skeletons via a sequential ring opening of aziridines and Pictet–Spengler reaction
• Authors of publication: Xing, Siyang; Wang, Chenyu; Gao, Tingxuan; Wang, Yuhan; Wang, Hongzheng; Wang, Hanfei; Wang, Kui; Zhu, Bolin
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 5
• Pages of publication: 2553 - 2558
• a: 11.8021 ± 0.0008 Å
• b: 14.8362 ± 0.0007 Å
• c: 11.906 ± 0.0005 Å
• α: 90°
• β: 95.792 ± 0.005°
• γ: 90°
• Cell volume: 2074.08 ± 0.19 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: 0.0553
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No