Information card for entry 2009249

Structure parameters

• Chemical name: D-Friedoolean-14-en-3β-ol acetate
• Formula: C32 H52 O2
• Calculated formula: C32 H52 O2
• SMILES: C1[C@@H](C([C@@H]2CC[C@@]3([C@@H]([C@]2(C1)C)CC[C@@]1(C3=CC[C@@]2([C@H]1CC(CC2)(C)C)C)C)C)(C)C)OC(=O)C
• Title of publication: Taraxerol acetate at 100K
• Authors of publication: Billodeaux, Damon R.; Benavides, Gloria A.; Fischer, Nikolaus H.; Fronczek, Frank R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 12
• Pages of publication: 2129 - 2131
• a: 13.513 ± 0.002 Å
• b: 6.288 ± 0.0009 Å
• c: 32.903 ± 0.003 Å
• α: 90°
• β: 98.22 ± 0.03°
• γ: 90°
• Cell volume: 2767 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.141
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.249
• Goodness-of-fit parameter for all reflections included in the refinement: 0.813
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes