Information card for entry 2222335

Structure parameters

• Common name: (11<i>R</i>)-13-Dimethylammonio-11,13-dihydro-4,5-epoxycostunolide semifumarate
• Chemical name: (11<i>R</i>)-13-Dimethylammonio-11,13-dihydro-4,5-epoxycostunolide semifumarate
• Formula: C21 H31 N O7
• Calculated formula: C21 H31 N O7
• SMILES: [NH+](C[C@H]1[C@H]2[C@H](OC1=O)[C@H]1O[C@@]1(CCC=C(CC2)C)C)(C)C.OC(=O)/C=C/C(=O)[O-]
• Title of publication: (11<i>R</i>)-13-Dimethylammonio-11,13-dihydro-4,5-epoxycostunolide semifumarate
• Authors of publication: Neelakantan, Sundar; Parkin, Sean; Crooks, Peter A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o1569
• a: 6.3164 ± 0.0001 Å
• b: 15.165 ± 0.0002 Å
• c: 22.0028 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2107.61 ± 0.05 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: 0.0282
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0692
• 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: Yes