Information card for entry 2222211

Structure parameters

• Chemical name: (1<i>R</i>,4a<i>S</i>,10a<i>R</i>,<i>E</i>)-<i>N</i>-benzylidene-7-isopropyl- 1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-amine
• Formula: C26 H33 N
• Calculated formula: C26 H33 N
• SMILES: N(=C\c1ccccc1)/[C@@]1([C@@H]2[C@@](CCC1)(c1c(CC2)cc(cc1)C(C)C)C)C
• Title of publication: <i>N</i>-Benzylidenenordehydroabietylamine
• Authors of publication: Rao, Xiao-Ping; Wu, Yong; Song, Zhan-Qian; Shang, Shi-Bin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o1639
• a: 12.285 ± 0.003 Å
• b: 5.894 ± 0.0012 Å
• c: 14.994 ± 0.003 Å
• α: 90°
• β: 95.9 ± 0.03°
• γ: 90°
• Cell volume: 1079.9 ± 0.4 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: 0.1102
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.1489
• Weighted residual factors for all reflections included in the refinement: 0.1993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes