Information card for entry 2209970

Structure parameters

• Chemical name: 4-Chloro-2-{(E)-[(1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl- 1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl]methyliminomethyl}phenol monohydrate
• Formula: C27 H34 Cl N O
• Calculated formula: C27 H34 Cl N O
• SMILES: Clc1cc(/C=N/C[C@]2([C@@H]3CCc4cc(C(C)C)ccc4[C@@]3(C)CCC2)C)c(O)cc1
• Title of publication: 4-Chloro-2-{(<i>E</i>)-[(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-octahydrophenanthren-1-yl]methyliminomethyl}phenol
• Authors of publication: Xiao-Ping Rao; Zhan-Qian Song; Yun Gong; Xu-Jie Yao; Shi-Bin Shang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3450 - o3451
• a: 11.249 ± 0.002 Å
• b: 6.179 ± 0.0012 Å
• c: 17.276 ± 0.004 Å
• α: 90°
• β: 103.04 ± 0.03°
• γ: 90°
• Cell volume: 1169.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1017
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.1597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes