Information card for entry 2223951

Structure parameters

• Chemical name: (23'<i>E</i>)-(23<i>R</i>,25<i>S</i>)-23-[1-(oxidoiminio)ethyl]-5β- spirostan-3β-yl acetate
• Formula: C31 H49 N O5
• Calculated formula: C31 H49 N O5
• SMILES: C1C[C@@H](C[C@H]2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3C[C@H]2[C@@H]1[C@H](C)[C@]1(O2)[C@H](C[C@@H](CO1)C)C(C)=N=O)C)OC(=O)C
• Title of publication: The zwitterion (23'<i>E</i>)-(23<i>R</i>,25<i>S</i>)-23-[1-(oxidoiminio)ethyl]-5β-spirostan-3β-yl acetate
• Authors of publication: Hernández Linares, María-Guadalupe; Sandoval Ramírez, Jesús; Meza Reyes, Socorro; Montiel Smith, Sara; Bernès, Sylvain
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2954 - o2955
• a: 8.385 ± 0.002 Å
• b: 11.5627 ± 0.0016 Å
• c: 30.42 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2949.3 ± 0.9 ų
• Cell temperature: 298 ± 1 K
• Ambient diffraction temperature: 298 ± 1 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: 0.0592
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes