Information card for entry 2013650

Structure parameters

• Common name: dibothrioclinin II
• Chemical name: (±)-(11RS,12RS,25RS,27SR)-3,3,7,17,21-pentamethyl-4,12,18,26- tetraoxaheptacyclo[15.11.1.0^2,15^.0^5,14^.0^6,11^.0^19,28^.0^20,25^] nonacosa-5(14),6,8,10,19(28),20,22,24-octaene-13,27-dione
• Formula: C30 H28 O6
• Calculated formula: C30 H28 O6
• SMILES: o1c(=O)c2c(OC([C@H]3[C@H]2C[C@@]2(Oc4c(c(=O)oc5c4c(ccc5)C)[C@H]3C2)C)(C)C)c2c(cccc12)C.o1c(=O)c2c(OC([C@@H]3[C@@H]2C[C@]2(Oc4c(c(=O)oc5c4c(ccc5)C)[C@@H]3C2)C)(C)C)c2c(cccc12)C
• Title of publication: Dibothrioclinin I and II, epimers from <i>Gerbera piloselloides</i> (L.) Cass
• Authors of publication: Wang, Cheng; Zheng, Qitai; Lu, Yang; Xiao, Ying; Li, Jianbei; Ding, Yi
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 10
• Pages of publication: o593 - o595
• a: 15.517 ± 0.003 Å
• b: 19.411 ± 0.004 Å
• c: 7.963 ± 0.002 Å
• α: 90°
• β: 102.9 ± 0.03°
• γ: 90°
• Cell volume: 2337.9 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.124
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.134
• Weighted residual factors for all reflections included in the refinement: 0.161
• Goodness-of-fit parameter for all reflections included in the refinement: 0.839
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes