Information card for entry 8107536

Structure parameters

• Chemical name: 1-((3<i>R</i>,10<i>S</i>,13<i>S</i>,17<i>S</i>)-3- ((2-methoxyphenyl)amino)-10,13-dimethylhexadecahydro- 1<i>H</i>-cyclopenta[<i>α</i>]phenanthren-17-yl)ethan -1-one
• Formula: C28 H41 N O2
• Calculated formula: C28 H41 N O2
• SMILES: C1C[C@@H](C[C@@H]2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CC[C@@H]1C(=O)C)C)Nc1c(cccc1)OC
• Title of publication: Synthesis and crystal structure of 1-((3R,10S,13S, 17S)-3-((2-methoxyphenyl)amino)-10,13-dimethylhexadecahydro-1H-cyclopenta[α]phenanthren-17-yl)ethan-1-one, C28H41NO2
• Authors of publication: Ye, Jiang-Hai; Chen, Ren-Song; Zhang, Wen-Wen; He, Kang; Zou, Juan
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2023
• Journal volume: 238
• Journal issue: 4
• Pages of publication: 705 - 707
• a: 19.1993 ± 0.001 Å
• b: 7.144 ± 0.0004 Å
• c: 18.3726 ± 0.001 Å
• α: 90°
• β: 105.841 ± 0.002°
• γ: 90°
• Cell volume: 2424.3 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No