Information card for entry 2217782

Structure parameters

• Common name: (11R)-13-[2-(4-Hydroxyphenyl)ethylamino]-4,5-epoxy-11,13-dihydrocostunolide monohydrate
• Chemical name: 12-{[2-(4-hydroxyphenyl)ethyl]aminomethyl}-4,8-dimethyl- 3,14-dioxatricyclo[9.3.0.0^2,4^]tetradec-7-en-13-one monohydrate
• Formula: C23 H33 N O5
• Calculated formula: C23 H33 N O5
• Title of publication: (11<i>R</i>)-13-[2-(4-Hydroxyphenyl)ethylamino]-4,5-epoxy-11,13-dihydrocostunolide monohydrate
• Authors of publication: Nasim, Shama.; Parkin, Sean; Crooks, Peter A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 3
• Pages of publication: o644
• a: 10.8307 ± 0.0007 Å
• b: 6.9478 ± 0.0005 Å
• c: 14.4835 ± 0.0009 Å
• α: 90°
• β: 94.631 ± 0.003°
• γ: 90°
• Cell volume: 1086.32 ± 0.12 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: 0.0416
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes