Information card for entry 7061258

Structure parameters

• Formula: C22 H27 N O3 S
• Calculated formula: C22 H27 N O3 S
• SMILES: S(=O)(=O)(N1CC2(OCCCC2)c2c(C1)c(cc(c2)C)C)c1ccc(cc1)C
• 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: 17.5164 ± 0.0003 Å
• b: 10.53615 ± 0.00013 Å
• c: 23.073 ± 0.0003 Å
• α: 90°
• β: 111.647 ± 0.0016°
• γ: 90°
• Cell volume: 3957.93 ± 0.11 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No