Information card for entry 2239968

Structure parameters

• Common name: (<i>E</i>)-13-{4-[(<i>Z</i>)-2-Cyano-2-(3,4,5-\ trimethoxyphenyl)ethenyl]phenyl}parthenolide methanol hemisolvate
• Chemical name: (<i>Z</i>)-3-(4-{(<i>E</i>)-[(<i>E</i>)-1a,5-Dimethyl-9-oxo-2,3,7,7a-tetrahydrooxireno[2',3':9,10]cyclodeca[1,2-<i>b</i>]furan-8(1a<i>H</i>,6<i>H</i>,9<i>H</i>,10a<i>H</i>,10b<i>H</i>)-ylidene]methyl}phenyl)-2-(3,4,5-trimethoxyphenyl)acrylonitrile methanol hemisolvate
• Formula: C33.5 H37 N O6.5
• Calculated formula: C33.5 H37 N O6.5
• Title of publication: Crystal structure of (<i>E</i>)-13-{4-[(<i>Z</i>)-2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl}parthenolide methanol hemisolvate
• Authors of publication: Penthala, Narsimha Reddy; Bommagani, Shobanbabu; Janganati, Venumadhav; Parkin, Sean; Crooks, Peter A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 10
• Pages of publication: o1092 - o1093
• a: 9.3347 ± 0.0002 Å
• b: 16.2442 ± 0.0003 Å
• c: 19.258 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2920.18 ± 0.1 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 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: 0.0244
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes