Information card for entry 2215888

Structure parameters

• Chemical name: (1<i>R</i>,4<i>S</i>,8<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>)-14-Hydroxy-7,7,17-trimethyl-2,9,18-trioxo-3,10- dioxapentacyclo[14.2.1.0^1,13^.0^4,12^.0^8,12^]nonadec-19-yl acetate
• Formula: C22 H28 O8
• Calculated formula: C22 H28 O8
• SMILES: O=C1O[C@H]2CCC([C@H]3C(=O)OC[C@@]23[C@H]2[C@]31C(=O)[C@@H]([C@H](C[C@H]2O)[C@H]3OC(=O)C)C)(C)C
• Title of publication: (1<i>R</i>,4<i>S</i>,8<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>)-14-Hydroxy-7,7,17-trimethyl-2,9,18-trioxo-3,10-dioxapentacyclo[14.2.1.0^1,13^.0^4,12^.0^8,12^]nonadec-19-yl acetate
• Authors of publication: Shi, Hao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4495 - o4495
• a: 11.95 ± 0.0011 Å
• b: 13.7531 ± 0.0016 Å
• c: 25.377 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4170.7 ± 0.8 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: 0.0693
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes