Information card for entry 2218100

Structure parameters

• Chemical name: (7-Isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1- yl)methanaminium 4-toluenesulfonate
• Formula: C27 H39 N O3 S
• Calculated formula: C27 H39 N O3 S
• Title of publication: (7-Isopropyl-1,4a-dimethyl-1,2,3,4,4a,-9,10,10a-octahydrophenanthren-1-yl)methanaminium 4-toluenesulfonate
• Authors of publication: Li, Yong; Zeng, Tao; Huang, Dao-zhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o872
• a: 5.9954 ± 0.0002 Å
• b: 11.7039 ± 0.0005 Å
• c: 37.0381 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2598.95 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0691
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes