Information card for entry 2013376

Structure parameters

• Formula: C15 H24 Br2 O
• Calculated formula: C15 H24 Br2 O
• SMILES: Br[C@@H]1C(=O)[C@H](Br)[C@H]([C@@]2(C[C@@H](CC[C@@H]12)C(C)C)C)C
• Title of publication: The sesquiterpenoid nootkatone and the absolute configuration of a dibromo derivative
• Authors of publication: Sauer, Anne M.; Fronczek, Frank R.; Zhu, Betty C. R.; Crowe, William E.; Henderson, Gregg; Laine, Roger A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 5
• Pages of publication: o254 - o256
• a: 13.5 ± 0.003 Å
• b: 6.1403 ± 0.001 Å
• c: 18.909 ± 0.005 Å
• α: 90°
• β: 92.145 ± 0.007°
• γ: 90°
• Cell volume: 1566.3 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.081
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes