Information card for entry 2225687

Structure parameters

• Common name: Isoeichlerialactone
• Chemical name: 3-{(3<i>S</i>,3a<i>R</i>,5a<i>R</i>,6<i>S</i>,7<i>S</i>,9a<i>R</i>,9b<i>R</i>)- 6,9a,9b-trimethyl-3-[(<i>R</i>)-2-methyl-5-oxotetrahydrofuran-2-yl]-7- (prop-1-en-2-yl)dodecahydro-1<i>H</i>-cyclopenta[<i>a</i>]naphthalen-6- yl}propanoic acid
• Formula: C27 H42 O4
• Calculated formula: C27 H42 O4
• SMILES: O=C(O)CC[C@]1([C@H](C(=C)C)CC[C@@]2([C@@H]1CC[C@H]1[C@]2(CC[C@@H]1[C@@]1(OC(=O)CC1)C)C)C)C
• Title of publication: Absolute configuration of isoeichlerialactone
• Authors of publication: Fun, Hoong-Kun; Joycharat, Nantiya; Voravuthikunchai, Supayang Piyawan; Chantrapromma, Suchada
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o879 - o880
• a: 11.869 ± 0.0004 Å
• b: 7.0388 ± 0.0003 Å
• c: 14.1173 ± 0.0005 Å
• α: 90°
• β: 94.962 ± 0.002°
• γ: 90°
• Cell volume: 1174.99 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0293
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes