Information card for entry 2223263

Structure parameters

• Common name: Dehydroabietic acid
• Chemical name: (1<i>R</i>,4a<i>S</i>,10a<i>R</i>)-7-isopropyl-1,4a-dimethyl- 1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid
• Formula: C20 H28 O2
• Calculated formula: C20 H28 O2
• SMILES: OC(=O)[C@@]1(C)CCC[C@@]2([C@@H]1CCc1c2ccc(c1)C(C)C)C
• Title of publication: Dehydroabietic acid
• Authors of publication: Rao, Xiao-Ping; Song, Zhan-Qian; Shang, Shi-Bin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2402
• a: 11.738 ± 0.002 Å
• b: 11.875 ± 0.002 Å
• c: 13.654 ± 0.003 Å
• α: 90°
• β: 107.5 ± 0.03°
• γ: 90°
• Cell volume: 1815.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1125
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.1629
• Weighted residual factors for all reflections included in the refinement: 0.1817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes