Information card for entry 2238933

Structure parameters

• Chemical name: (1<i>S</i>,5<i>S</i>,7<i>R</i>)-3-Benzoyl-4-hydroxy-8,8-dimethyl-1,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nona-3-ene-2,9-dione
• Formula: C33 H42 O4
• Calculated formula: C33 H42 O4
• SMILES: CC(=CC[C@]12C[C@@H](CC=C(C)C)C([C@@](C2=O)(C(=O)C(=C1O)C(=O)c1ccccc1)CC=C(C)C)(C)C)C
• Title of publication: A <i>P</i>2~1~2~1~2~1~ polymorph of (+)-clusianone
• Authors of publication: Vaneesa Nagalingam, Sree; Wong Pik Ching, Janet; Khaled bin Break, Mohammed; Tahir, M. Ibrahim M.; Khoo, Teng-Jin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 12
• Pages of publication: o1799 - o1800
• a: 9.2035 ± 0.0002 Å
• b: 13.4629 ± 0.0002 Å
• c: 22.9607 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2844.96 ± 0.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0352
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for all reflections: 0.0838
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9567
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No