Information card for entry 2313042

Structure parameters

• Common name: unk
• Chemical name: (3<i>R</i>,5a<i>S</i>,6<i>R</i>,9<i>R</i>,12<i>R</i>,12a<i>R</i>)-3,6,9-Trimethyldecahydro-12<i>H</i>-3,12-epoxy[1,2]dioxepino[4,3-<i>i</i>]isochromen-10-yl 5-((3a<i>S</i>,4<i>S</i>,6a<i>R</i>)-2-oxohexahydro-1<i>H</i>-thieno[3,4-<i>d</i>]imidazol-4-yl)pentanoate
• Formula: C25 H38 N2 O7 S
• Calculated formula: C25 H38 N2 O7 S
• Title of publication: Crystal structure of (3<i>R</i>,5a<i>S</i>,6<i>R</i>,9<i>R</i>,12<i>R</i>,12a<i>R</i>)-3,6,9-tri-methyl-deca-hydro-12<i>H</i>-3,12-ep-oxy[1,2]dioxepino[4,3-<i>i</i>]isochromen-10-yl 5-((3a<i>S</i>,4<i>S</i>,6a<i>R</i>)-2-oxohexa-hydro-1<i>H</i>-thieno[3,4-<i>d</i>]imidazol-4-yl)penta-noate.
• Authors of publication: Yang, Xiaomei; Chen, Siyu; Liu, Wenxin; Cui, Mengjie; Zhao, Qingjie
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2026
• Journal volume: 82
• Journal issue: Pt 6
• Pages of publication: 751 - 754
• a: 12.8909 ± 0.0008 Å
• b: 7.5857 ± 0.0004 Å
• c: 14.9027 ± 0.0009 Å
• α: 90°
• β: 103.924 ± 0.004°
• γ: 90°
• Cell volume: 1414.46 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No