Information card for entry 2218046

Structure parameters

• Chemical name: Bispuupehenone
• Formula: C42 H54 O6
• Calculated formula: C42 H54 O6
• SMILES: Oc1cc2O[C@@]3(C)CC[C@@H]4[C@]([C@H]3[C@H]3c2c2c1O[C@@H]1c5c2c(O3)c(cc5O[C@@]2([C@H]1[C@@]1(C)CCCC([C@@H]1CC2)(C)C)C)O)(C)CCCC4(C)C
• Title of publication: Bispuupehenone from the South Chinese Sea sponge <i>Dysidea</i> sp.
• Authors of publication: Qin, Song; Shi, Lei; Li, Jia; Guo, Yue-Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o946 - o947
• a: 13.5981 ± 0.001 Å
• b: 13.5981 ± 0.001 Å
• c: 18.726 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3462.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes