Information card for entry 2011536

Structure parameters

• Common name: Ternifoline C
• Chemical name: ent-Kaur-16-ene-1,6,7,15-tetrol-7,20-epoxy-1-acetate
• Formula: C22 H32 O6
• Calculated formula: C22 H32 O6
• SMILES: O1[C@]2(O)[C@@H](O)[C@@H]3C(CC[C@H](OC(=O)C)[C@]3([C@H]3[C@@]42C[C@@H](CC3)C(=C)[C@H]4O)C1)(C)C
• Title of publication: Redetermination of ternifoline-C at 150K
• Authors of publication: Cox, Philip J.; Meng, Yanhui; Sarker, Satyajit D.; Deng, Qinying; Xu, Guo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 11
• Pages of publication: e516 - e517
• a: 10.987 ± 0.0016 Å
• b: 6.033 ± 0.0008 Å
• c: 15.429 ± 0.003 Å
• α: 90°
• β: 103.989 ± 0.006°
• γ: 90°
• Cell volume: 992.4 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.111
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes