Information card for entry 8105658

Structure parameters

• Formula: C31 H50 N2 O2 S
• Calculated formula: C31 H50 N2 O2 S
• SMILES: n1c2c(sc1N)C[C@]1([C@H](C2(C)C)CC[C@@]2([C@@H]1C[C@@H](O)[C@H]1[C@]2(CC[C@@H]1[C@@]1(OC(CCC1)(C)C)C)C)C)C
• Title of publication: Crystal structure of (1S,3aR,3bR,10aR,10bR,12aR)-8-amino-3a,3b,6,6,10a-pentamethyl-1-((S)-2,6,6-trimethyltetrahydro-2H-pyran-2-yl)-2,3,3a,3b,4,5,5a,6,10,10a,10b,11,12,12a-tetradecahydro-1H-cyclopenta[7,8]phenanthro[2,3-d]thiazol-12-ol – a panaxadiol dervative, C31H50N2O2S
• Authors of publication: Wang, Jia-Zhen; Weng, Wei-Zhao; Ma, Ying; He, Xiu-Ting; Meng, Qing-Guo
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 3
• Pages of publication: 397 - 400
• a: 11.9922 ± 0.0009 Å
• b: 16.7099 ± 0.0008 Å
• c: 29.1262 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5836.6 ± 0.6 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: 0.1398
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No