Information card for entry 4032200

Structure parameters

• Formula: C30 H36 N6 O8 S
• Calculated formula: C30 H36 N6 O8 S
• SMILES: S(=O)(=O)(n1c2c3c(C[C@]4(NC(=O)OC(C)(C)C)[C@@H](NC(=O)OC4)[C@@H](N=N#N)c3c1)ccc2)c1ccc(cc1)C.O(C(=O)C)CC.S(=O)(=O)(n1c2c3c(C[C@@]4(NC(=O)OC(C)(C)C)[C@H](NC(=O)OC4)[C@H](N=N#N)c3c1)ccc2)c1ccc(cc1)C.O(C(=O)C)CC
• Title of publication: Synthetic Study of Dragmacidin E: Construction of the Core Structure Using Pd-Catalyzed Cascade Cyclization and Rh-Catalyzed Aminoacetoxylation.
• Authors of publication: Inoue, Naoya; Nakano, Shun-Ichi; Harada, Shingo; Hamada, Yasumasa; Nemoto, Tetsuhiro
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 5
• Pages of publication: 2787 - 2793
• a: 16.9808 ± 0.0005 Å
• b: 19.2205 ± 0.0005 Å
• c: 9.7931 ± 0.0003 Å
• α: 90°
• β: 99.3754 ± 0.0017°
• γ: 90°
• Cell volume: 3153.57 ± 0.16 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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: 0.0982
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.1451
• Weighted residual factors for all reflections included in the refinement: 0.1556
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No