Information card for entry 2241164

Structure parameters

• Chemical name: 7-Isopropyl-1,4a-dimethyl-1,2,3,4,4a,4b,5,6,7,8,10,10<i>a</i>-dodecahydro\ phenanthrene-1-carboxylic acid phenylamide
• Formula: C26 H37 N O
• Calculated formula: C26 H37 N O
• SMILES: N(C(=O)[C@@]1(CCC[C@@]2(C3=C(C[C@@H](CC3)C(C)C)CC[C@@H]12)C)C)c1ccccc1
• Title of publication: Crystal structure of 7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,4b,5,6,7,8,10,10<i>a</i>-dodecahydrophenanthrene-1-carboxylic acid phenylamide
• Authors of publication: Liu, Li; Yan, Xin-Yan; Rao, Xiao-Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 10
• Pages of publication: o801 - o802
• a: 26.223 ± 0.005 Å
• b: 5.923 ± 0.0012 Å
• c: 14.493 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2251 ± 0.8 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: 0.1702
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.1473
• Weighted residual factors for all reflections included in the refinement: 0.1929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes