Information card for entry 4026055

Structure parameters

• Common name: 08113
• Formula: C26 H34 N2 O4
• Calculated formula: C26 H34 N2 O4
• SMILES: C1(=O)[C@H]([C@@H](C)CC)OC(=N\OCc2ccccc2)/[C@@H]([C@H](C)CC)N1OCc1ccccc1.C1(=O)[C@@H]([C@@H](C)CC)O/C(=N\OCc2ccccc2)[C@H]([C@H](C)CC)N1OCc1ccccc1
• Title of publication: Synthesis-Guided Structure Revision of the Sarcodonin, Sarcoviolin, and Hydnellin Natural Product Family
• Authors of publication: David W. Lin; Takeshi Masuda; Moritz B. Biskup; Jonathan D. Nelson; Phil S. Baran
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 1013 - 1030
• a: 13.7524 ± 0.0008 Å
• b: 6.0384 ± 0.0004 Å
• c: 28.938 ± 0.002 Å
• α: 90°
• β: 96.02 ± 0.005°
• γ: 90°
• Cell volume: 2389.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1411
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.1797
• Weighted residual factors for all reflections included in the refinement: 0.2194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No