Information card for entry 2220645

Structure parameters

• Chemical name: (1<i>R</i>,4<i>S</i>,8<i>R</i>,9<i>R</i>,12<i>S</i>,13<i>S</i>,14<i>R</i>, 16<i>S</i>,17<i>R</i>,19<i>R</i>)-17-[(Ethylsulfanyl)methyl]-9,14-dihydroxy- 7,7-dimethyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.0^1,13^.0^4,12^.0^8,12^] nonadecan-19-yl acetate acetone solvate
• Formula: C27 H38 O9 S
• Calculated formula: C27 H38 O9 S
• SMILES: CC(=O)C.CCSC[C@@H]1[C@@H]2C[C@H]([C@@H]3[C@](C1=O)([C@@H]2OC(=O)C)C(=O)O[C@@H]1[C@]23COC(=O)[C@@H]2C(CC1)(C)C)O
• Title of publication: (1<i>R</i>,4<i>S</i>,8<i>R</i>,9<i>R</i>,12<i>S</i>,13<i>S</i>,14<i>R</i>,16<i>S</i>,17<i>R</i>,19<i>R</i>)-17-[(Ethylsulfanyl)methyl]-9,14-dihydroxy-7,7-dimethyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.0^1,13^.0^4,12^.0^8,12^]nonadecan-19-yl acetate acetone solvate
• Authors of publication: Shi, Hao; Sun, Hong Xiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o202
• a: 10.6258 ± 0.0012 Å
• b: 11.4825 ± 0.0018 Å
• c: 22.265 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2716.6 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.082
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes