Information card for entry 7130937

Structure parameters

• Common name: SMTP-7D
• 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
• SMILES: O[C@@H]1[C@](Oc2c(C1)c(O)cc1c2CN(C1=O)[C@@H](C(=O)O)CCCN1C(=O)c2c(C1)c1O[C@]([C@@H](O)Cc1c(O)c2)(C)CC/C=C(C)/CCC=C(C)C)(CC/C=C(/CCC=C(C)C)C)C
• 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: 11.238 ± 0.002 Å
• b: 13.188 ± 0.003 Å
• c: 30.929 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4583.9 ± 1.6 ų
• Cell temperature: 80.15 K
• Ambient diffraction temperature: 80.15 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.188
• Residual factor for significantly intense reflections: 0.1454
• Weighted residual factors for significantly intense reflections: 0.3458
• Weighted residual factors for all reflections included in the refinement: 0.3675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.206
• Diffraction radiation probe: electron
• Diffraction radiation wavelength: 0.02501 Å
• Diffraction radiation type: electron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No