Information card for entry 2238922

Structure parameters

• Common name: 13-(Imidazol-1-yl)-11,13-dihydromelampomagnolide B monohydrate
• Chemical name: (1a<i>R</i>,7a<i>S</i>,8<i>R</i>,10a<i>S</i>,10b<i>S</i>,<i>E</i>)-5-Hydroxymethyl-8-[(1<i>H</i>-imidazol-1-yl)methyl]-1a-methyl-2,3,6,7,7a,8,10a,10b-octahydrooxireno[2',3':9,10]cyclodeca[1,2-b]furan-9(1a<i>H</i>)-one monohydrate
• Formula: C18 H26 N2 O5
• Calculated formula: C18 H26 N2 O5
• SMILES: OC/C1=C/CC[C@@]2(C)O[C@@H]2[C@@H]2[C@@H](CC1)[C@H](Cn1cncc1)C(=O)O2.O
• Title of publication: 13-(Imidazol-1-yl)-11,13-dihydromelampomagnolide B monohydrate
• Authors of publication: Janganati, Venumadhav; Penthala, Narsimha Reddy; Parkin, Sean; Crooks, Peter A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 12
• Pages of publication: o1734 - o1735
• a: 9.8073 ± 0.0002 Å
• b: 8.2784 ± 0.0001 Å
• c: 10.7741 ± 0.0002 Å
• α: 90°
• β: 95.015 ± 0.001°
• γ: 90°
• Cell volume: 871.39 ± 0.03 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0238
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.061
• Weighted residual factors for all reflections included in the refinement: 0.0612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No