Information card for entry 1567040

Structure parameters

• Formula: C37 H38 N2 O4 S
• Calculated formula: C37 H38 N2 O4 S
• SMILES: S(=O)(=O)(N[C@]12[C@@H]3C(=N[C@@]2(Oc2c1cccc2)[C@@H](c1ccccc1)C(C)(C)C3)c1ccccc1)c1ccc(C)cc1.O=C(C)C.S(=O)(=O)(N[C@@]12[C@H]3C(=N[C@]2(Oc2c1cccc2)[C@H](c1ccccc1)C(C)(C)C3)c1ccccc1)c1ccc(C)cc1.O=C(C)C
• Title of publication: Iminyl radical-triggered relay annulation for the construction of bridged aza-tetracycles bearing four contiguous stereogenic centers
• Authors of publication: Jiang, Kun; Li, Shi-Jun; Liu, Qing-Peng; Yu, Ning; Li, Yu-Lin; Zhou, Yu-Qiang; He, Kui-Cheng; Lin, Jing; Zheng, Ting-Yu; Lang, Jian; Lan, Yu; Wei, Ye
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 24
• Pages of publication: 7283 - 7288
• a: 9.018 ± 0.005 Å
• b: 20.697 ± 0.009 Å
• c: 17.164 ± 0.006 Å
• α: 90°
• β: 98.38 ± 0.02°
• γ: 90°
• Cell volume: 3169 ± 2 ų
• Cell temperature: 293.15 K
• Ambient diffraction temperature: 293.15 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: 0.0811
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No