Information card for entry 4037017

Structure parameters

• Formula: C46 H63 Br O7
• Calculated formula: C46 H63 Br O7
• SMILES: Brc1ccc(C(=O)O[C@H]2CC[C@]3([C@H](C2(C)C)[C@@H](OC(=O)C)C[C@@]2([C@@H]3C[C@@H](OCc3ccccc3)[C@H]3[C@]2(CC[C@@H]3[C@]2(O[C@H](CC2)C(O)(C)C)C)C)C)C)cc1
• Title of publication: Synthesis of Ocotillol-Type Ginsenosides.
• Authors of publication: Shen, Renzeng; Cao, Xin; Laval, Stephane; Sun, Jiansong; Yu, Biao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 21
• Pages of publication: 10279 - 10294
• a: 30.463 ± 0.006 Å
• b: 6.3598 ± 0.0012 Å
• c: 26.835 ± 0.006 Å
• α: 90°
• β: 112.063 ± 0.009°
• γ: 90°
• Cell volume: 4818.3 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1023
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1532
• Weighted residual factors for all reflections included in the refinement: 0.1702
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No