Information card for entry 2215153

Structure parameters

• Chemical name: (11R)-13-(Benzylamino)-4,5-epoxy-11,13-dihydrocostunolide
• Formula: C22 H29 N O3
• Calculated formula: C22 H29 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)Cc1ccccc1
• Title of publication: (11<i>R</i>)-13-(Benzylamino)-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: 9
• Pages of publication: o3922 - o3922
• a: 8.3772 ± 0.0006 Å
• b: 13.7441 ± 0.001 Å
• c: 16.9684 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1953.7 ± 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: 0.0371
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes