Information card for entry 2210603

Structure parameters

• Common name: Solasodine monohydrate
• Chemical name: [(22R,25R)-spirosol-5-en-3β-ol] monohydrate
• Formula: C27 H45 N O3
• Calculated formula: C27 H45 N O3
• SMILES: C1C[C@@H](CC2=CC[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)CC[C@H](CN1)C)C)O.O
• Title of publication: Solasodine monohydrate: an authentic structural characterization and a reinterpretation of a previous report
• Authors of publication: Vega Baez, José Luis; Meza-Reyes, Socorro; Montiel Smith, Sara; Sandoval Ramírez, Jesús; Bernès, Sylvain
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4741 - o4743
• a: 7.6497 ± 0.0008 Å
• b: 9.6076 ± 0.0017 Å
• c: 33.445 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2458 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0499
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes