Information card for entry 7130936

Structure parameters

• Common name: SMTP-7, TMS007, BIIB131
• Chemical name: (S)-2,5-bis((2R,3S)-2-((E)-4,8-dimethylnona-3,7-dien-1-yl)-3,5-dihydroxy-2-methyl-7-oxo-3,4,7,9-tetrahydropyrano[2,3-e]isoindol-8(2H)-yl)pentanoic acid
• Formula: C51 H68 N2 O10
• Calculated formula: C51 H68 N2 O10
• Title of publication: Absolute configuration determination of SMTP-7 via microcrystal electron diffraction (MicroED)
• Authors of publication: Wang, Bo; Lin, Yiqing
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 12.897 ± 0.003 Å
• b: 31.766 ± 0.006 Å
• c: 11.213 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4593.8 ± 1.6 ų
• Cell temperature: 80.15 K
• Ambient diffraction temperature: 80.15 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.2661
• Residual factor for significantly intense reflections: 0.1619
• Weighted residual factors for significantly intense reflections: 0.3786
• Weighted residual factors for all reflections included in the refinement: 0.4095
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation probe: electron
• Diffraction radiation wavelength: 0.02501 Å
• Diffraction radiation type: electron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No