Information card for entry 2217783

Structure parameters

• Common name: (11R,13R)-13-(Tetralin-1-ylamino)-4,5-epoxy-11,13-dihydrocostunolide
• Chemical name: (12R)-4,8-dimethyl-12-[(1'R)-1',2',3',4'-tetrahydro-1'-naphthyl)aminomethyl]- 3,14-dioxatricyclo[9.3.0.0^2,4^]tetradec-7-en-13-one
• Formula: C25 H33 N O3
• Calculated formula: C25 H33 N O3
• SMILES: N(C[C@H]1[C@H]2[C@H](OC1=O)[C@H]1O[C@@]1(CCC=C(CC2)C)C)[C@H]1c2ccccc2CCC1
• Title of publication: (11<i>R</i>,13<i>R</i>)-13-(Tetralin-1-ylamino)-4,5-epoxy-11,13-dihydrocostunolide
• 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: o639
• a: 8.4952 ± 0.0013 Å
• b: 13.1852 ± 0.0019 Å
• c: 18.771 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2102.6 ± 0.6 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: 0.0432
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes