Information card for entry 4035195

Structure parameters

• Formula: C31 H36 O4
• Calculated formula: C31 H36 O4
• SMILES: c1cc2cc(ccc2cc1)COC(=O)[C@@]1(C)[C@@H]2[C@@](C)(CCC1)[C@H]1[C@@]3(CC2)C[C@@](CC1)([C@]1([C@@H]3O1)C)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: 7.561 ± 0.0005 Å
• b: 6.3397 ± 0.0004 Å
• c: 27.0124 ± 0.0016 Å
• α: 90°
• β: 92.236 ± 0.006°
• γ: 90°
• Cell volume: 1293.84 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1171
• Residual factor for significantly intense reflections: 0.1136
• Weighted residual factors for significantly intense reflections: 0.3013
• Weighted residual factors for all reflections included in the refinement: 0.3038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No