Information card for entry 4035196

Structure parameters

• Formula: C20 H32 O5
• Calculated formula: C20 H32 O5
• SMILES: O=C(O)[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@]13[C@H]2CC[C@](C)(C(=O)C1)[C@@H]3O.O
• Title of publication: Diversity-Oriented Synthesis of Steviol Glycosides.
• Authors of publication: Qiao, Zhi; Liu, Hui; Sui, Jing-Jing; Liao, Jin-Xi; Tu, Yuan-Hong; Schmidt, Richard R.; Sun, Jian-Song
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 19
• Pages of publication: 11480 - 11492
• a: 7.6058 ± 0.001 Å
• b: 9.596 ± 0.0009 Å
• c: 25.628 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1870.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0986
• Residual factor for significantly intense reflections: 0.0794
• Weighted residual factors for significantly intense reflections: 0.1747
• Weighted residual factors for all reflections included in the refinement: 0.1871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No