Information card for entry 1549869

Structure parameters

• Chemical name: (2<i>S</i>,3<i>S</i>)-2-Azaniumyl-4-[(1<i>S</i>,4a<i>S</i>,4b<i>S</i>,6<i>S</i>,7<i>S</i>,8a<i>S</i>,10a<i>S</i>)-6,7-dihydroxy-2,4b,8,8,10a-pentamethyl-1,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]-3-methoxybutanoate‒methanol‒water (1/1/1)
• Formula: C25 H47 N O7
• Calculated formula: C25 H47 N O7
• SMILES: OC.O.C1([C@@H]([C@H](C[C@@]2([C@@H]1CC[C@@]1([C@@H]2CC=C([C@@H]1C[C@@H]([C@@H](C(=O)[O-])[NH3+])OC)C)C)C)O)O)(C)C
• Title of publication: (2<i>S</i>,3<i>S</i>)-2-Azaniumyl-4-[(1<i>S</i>,4a<i>S</i>,4b<i>S</i>,6<i>S</i>,7<i>S</i>,8a<i>S</i>,10a<i>S</i>)-6,7-dihydroxy-2,4b,8,8,10a-pentamethyl-1,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]-3-methoxybutanoate‒methanol‒water (1/1/1)
• Authors of publication: Eitel, Michael; Schollmeyer, Dieter; Gross, Harald; Koch, Pierre
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 8
• Pages of publication: x181194
• a: 7.9093 ± 0.0002 Å
• b: 13.3712 ± 0.0004 Å
• c: 25.3669 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2682.72 ± 0.13 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.069
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes