Information card for entry 2228214

Structure parameters

• Common name: <i>N</i>-morpholino-<i>N</i>'-[(1<i>R</i>,4a<i>S</i>,10a<i>R</i>)- dehydroabietyl]thiourea
• Chemical name: (1<i>R</i>,4a<i>S</i>,10a<i>R</i>)-1,4a-dimethyl-<i>N</i>-[(morpholin-4-\ yl)carbothioyl]-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-\ 1-carboxamide
• Formula: C25 H36 N2 O2 S
• Calculated formula: C25 H36 N2 O2 S
• SMILES: S=C(NC(=O)[C@@]1(CCC[C@@]2(c3ccc(cc3CC[C@@H]12)C(C)C)C)C)N1CCOCC1
• Title of publication: (1<i>R</i>,4a<i>S</i>,10a<i>R</i>)-1,4a-Dimethyl-<i>N</i>-[(morpholin-4-yl)carbothioyl]-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxamide
• Authors of publication: Rao, Xiao-Ping; Wu, Yong; Song, Zhan-Qian; Shang, Shi-Bin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3079 - o3080
• a: 9.887 ± 0.002 Å
• b: 15.114 ± 0.003 Å
• c: 16.128 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2410 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.101
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.1674
• Weighted residual factors for all reflections included in the refinement: 0.1888
• 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