Information card for entry 1552599

Structure parameters

• Formula: C31 H47 N O4
• Calculated formula: C31 H47 N O4
• SMILES: O([C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@@H]3O[C@]4(N(C[C@@H](CC4)C)C(=O)C)[C@H]([C@H]23)C)C)C1)C)C(=O)C
• Title of publication: Revision of the Structure of N, O-Diacetylsolasodine. Unusual Epimerization at the Spiro Carbon Atom during Acetylation of Solasodine.
• Authors of publication: Czajkowska-Szczykowska, Dorota; Jastrzebska, Izabella; Rode, Joanna E.; Morzycki, Jacek W.
• Journal of publication: Journal of natural products
• Year of publication: 2019
• Journal volume: 82
• Journal issue: 1
• Pages of publication: 59 - 65
• a: 10.1293 ± 0.0001 Å
• b: 7.3868 ± 0.0001 Å
• c: 18.5718 ± 0.0002 Å
• α: 90°
• β: 99.008 ± 0.001°
• γ: 90°
• Cell volume: 1372.46 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No