Information card for entry 2239806

Structure parameters

• Common name: Betulin 3,28-di-O-tosylate
• Chemical name: (1<i>R</i>,3a<i>S</i>,5a<i>R</i>,5b<i>R</i>,7a<i>R</i>,9<i>S</i>,11a<i>R</i>,11b<i>R</i>,13a<i>R</i>,13b<i>R</i>)-5a,5b,8,8,11a-Pentamethyl-1-(prop-1-en-2-yl)-3a-[(tosyloxy)methyl]icosahydro-1<i>H</i>-cyclopenta[<i>a</i>]chrysen-9-yl 4-methylbenzenesulfonate
• Formula: C44 H62 O6 S2
• Calculated formula: C44 H62 O6 S2
• SMILES: C1C[C@@H](C([C@@H]2CC[C@@]3([C@@H]([C@@]12C)CC[C@H]1[C@]3(CC[C@@]2([C@@H]1[C@H](C(=C)C)CC2)COS(=O)(=O)c1ccc(cc1)C)C)C)(C)C)OS(=O)(=O)c1ccc(cc1)C
• Title of publication: Betulin 3,28-di-<i>O</i>-tosylate
• Authors of publication: Peipiņš, Uldis; Freimanis, Niks; Stepanovs, Dmitrijs; Mishnev, Anatoly; Turks, Māris
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 8
• Pages of publication: o879 - o880
• a: 6.9824 ± 0.0001 Å
• b: 18.2035 ± 0.0004 Å
• c: 31.4449 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3996.78 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.1815
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes