Information card for entry 2312396

Structure parameters

• Common name: Beauveriolide I
• Chemical name: (3<i>R</i>,6<i>S</i>,9<i>S</i>,13<i>S</i>)-9-Benzyl-13-[(2<i>S</i>)-hexan-2-yl]-6-methyl-3-(2-methylpropyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
• Formula: C27 H41 N3 O5
• Calculated formula: C27 H41 N3 O5
• Title of publication: Structure and absolute configuration of natural fungal product beauveriolide I, isolated from Cordyceps javanica, determined by 3D electron diffraction.
• Authors of publication: Gurung, Kshitij; Šimek, Petr; Jegorov, Jr, Alexandr; Palatinus, Lukáš
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2024
• Journal volume: 80
• Journal issue: Pt 3
• Pages of publication: 56 - 61
• a: 40.2744 ± 0.0004 Å
• b: 5.0976 ± 0.0005 Å
• c: 27.698 ± 0.004 Å
• α: 90°
• β: 105.729 ± 0.006°
• γ: 90°
• Cell volume: 5473.5 ± 1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.1423
• Residual factor for significantly intense reflections: 0.1098
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for significantly intense reflections: 0
• Goodness-of-fit parameter for all reflections included in the refinement: 1.9083
• Diffraction radiation probe: electron
• Diffraction radiation wavelength: 0.0251 Å
• Diffraction radiation type: electrons200keV
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No