Information card for entry 2236304

Structure parameters

• Common name: 7-epiclusianone
• Chemical name: 3-benzoyl-4-hydroxy-6,6-dimethyl-1,5,7-tris(3-methylbut-2- enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
• Formula: C33 H42 O4
• Calculated formula: C33 H42 O4
• SMILES: O=C1[C@@]2(C[C@@H](C([C@](C(O)=C1C(=O)c1ccccc1)(C2=O)CC=C(C)C)(C)C)CC=C(C)C)CC=C(C)C
• Title of publication: Redetermination and absolute configuration of (+)-7-epiclusianone
• Authors of publication: Christian, Omar E.; Fronczek, Frank R.; Ky, Khoa; Pradhan, Shreedu; Manandhar, Anjela; Richmond, Cecilia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3222 - o3223
• a: 8.6177 ± 0.0004 Å
• b: 12.4157 ± 0.0006 Å
• c: 26.8632 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2874.2 ± 0.2 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 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: 0.0281
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes