Information card for entry 4123776

Structure parameters

• Formula: C47 H80 Cl4 N O9
• Calculated formula: C47 H61 Cl4 N O9
• SMILES: C(=O)(/C=C/[C@H]1[C@]2(CN(C(=O)[C@H]2[C@@H](C[C@@H]1/C(=C/[C@@H](CC[C@H](C(Cl)(Cl)Cl)OCOCc1ccccc1)C)C)O)Cc1ccc(cc1)OC)C)O[C@@H](CC(=O)OC(C)(C)C)[C@H]1[C@@H](C1)Cl
• Title of publication: Total synthesis and structural revision of (+)-muironolide a.
• Authors of publication: Xiao, Qing; Young, Kyle; Zakarian, Armen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 18
• Pages of publication: 5907 - 5910
• a: 35.08 ± 0.04 Å
• b: 7.555 ± 0.009 Å
• c: 17.7 ± 0.02 Å
• α: 90°
• β: 90.84 ± 0.03°
• γ: 90°
• Cell volume: 4691 ± 9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.2745
• Residual factor for significantly intense reflections: 0.1496
• Weighted residual factors for significantly intense reflections: 0.3445
• Weighted residual factors for all reflections included in the refinement: 0.423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No