Information card for entry 2215974

Structure parameters

• Chemical name: (11R)-13-(1-Naphthylmethylamino)-4,5-epoxy-11,13-dihydrocostunolide
• Formula: C26 H31 N O3
• Calculated formula: C26 H31 N O3
• SMILES: O1[C@@]2(CCC=C(CC[C@@H]3[C@H](OC(=O)[C@H]3CNCc3c4ccccc4ccc3)[C@@H]12)C)C
• Title of publication: (11<i>R</i>)-13-(1-Naphthylmethylamino)-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: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4274 - o4274
• a: 9.3842 ± 0.0006 Å
• b: 11.9025 ± 0.0007 Å
• c: 18.6386 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2081.8 ± 0.2 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: 0.0341
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes