Information card for entry 2215239

Structure parameters

• Chemical name: [(1<i>R</i>,4aS)-7-Isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a- octahydrophenanthren-1-yl](piperidin-1-yl)methanone
• Formula: C25 H37 N O
• Calculated formula: C25 H37 N O
• SMILES: O=C(N1CCCCC1)[C@]1(CCC[C@]2(c3ccc(C(C)C)cc3CC[C@H]12)C)C
• Title of publication: [(1<i>R</i>,4a<i>S</i>)-7-Isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10<i>a</i>-octahydrophenanthren-1-yl](piperidin-1-yl)methanone
• Authors of publication: Xiao-Ping Rao; Zhan-Qian Song; Wei-Hong Jia; Shi-Bin Shang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3886 - o3886
• a: 10.612 ± 0.002 Å
• b: 11.566 ± 0.002 Å
• c: 17.067 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2094.8 ± 0.7 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: 0.0746
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes