Information card for entry 4036823

Structure parameters

• Formula: C25 H21 N5 O3 S
• Calculated formula: C25 H21 N5 O3 S
• SMILES: S(=O)(=O)(N1c2c(cccc2)[C@@]2(N=N#N)[C@](C1=O)(CN=C2c1ccccc1)C)c1ccc(cc1)C.S(=O)(=O)(N1c2c(cccc2)[C@]2(N=N#N)[C@@](C1=O)(CN=C2c1ccccc1)C)c1ccc(cc1)C
• Title of publication: Transition-Metal Controlled Diastereodivergent Radical Cyclization/Azidation Cascade of 1,7-Enynes.
• Authors of publication: Zhao, Yingying; Hu, Yancheng; Wang, Haolong; Li, Xincheng; Wan, Boshun
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 10
• Pages of publication: 4412 - 4420
• a: 9.149 ± 0.005 Å
• b: 10.448 ± 0.006 Å
• c: 12.712 ± 0.008 Å
• α: 80.924 ± 0.013°
• β: 71.346 ± 0.011°
• γ: 89.687 ± 0.013°
• Cell volume: 1135.6 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No