Information card for entry 2235289

Structure parameters

• Common name: 17<i>β</i>H-periplogenin
• Chemical name: 4-[(3<i>S</i>,5<i>S</i>,8<i>R</i>,9<i>S</i>,10<i>R</i>,13<i>R</i>,14<i>S</i>,17<i>S</i>)-3,5,14-trihydroxy-10,13-dimethyl-hexadecahydro-1<i>H</i>- cyclopenta[<i>a</i>]phenanthren-17-yl]furan-2(5<i>H</i>)-one
• Formula: C23 H34 O5
• Calculated formula: C23 H34 O5
• SMILES: C1C[C@@H](C[C@]2(CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@@]3(CC[C@H]1C1=CC(=O)OC1)O)C)O)O
• Title of publication: 17β<i>H</i>-Periplogenin, a cardiac aglycone from the root bark of <i>Periploca sepium</i> Bunge
• Authors of publication: Zhang, Yu-Wei; Bao, Yong-Li; Wu, Yin; Yu, Chun-Lei; Li, Yu-Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1582 - o1583
• a: 7.434 ± 0.003 Å
• b: 10.554 ± 0.004 Å
• c: 13.537 ± 0.005 Å
• α: 90°
• β: 103.118 ± 0.005°
• γ: 90°
• Cell volume: 1034.4 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1187
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes