Information card for entry 2239852

Structure parameters

• Chemical name: (<i>E</i>)-1-(4-Methoxyphenyl)ethanone O-[(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-carbonyl]oxime
• Formula: C29 H37 N O3
• Calculated formula: C29 H37 N O3
• SMILES: N(/OC(=O)[C@]1(CCC[C@@]2([C@@H]1CCc1c2ccc(c1)C(C)C)C)C)=C(\c1ccc(OC)cc1)C
• Title of publication: Crystal structure of (<i>E</i>)-1-(4-methoxyphenyl)ethanone <i>O</i>-dehydroabietyloxime
• Authors of publication: Rao, Xiao-Ping; Cui, Yan-Jie; Zheng, Jian-Qiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: o948
• a: 6.17 ± 0.0012 Å
• b: 11.051 ± 0.002 Å
• c: 37.526 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2558.7 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1579
• Residual factor for significantly intense reflections: 0.0783
• Weighted residual factors for significantly intense reflections: 0.1517
• Weighted residual factors for all reflections included in the refinement: 0.1833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes