Information card for entry 2211097

Structure parameters

• Common name: Cimigenol-3-O-b-D-xylopranoside
• Chemical name: (23R, 24S)-16b,23:16a,24-diepoxy-15a,25-dihydroxy-9, 19-cyclolanostane-3-O-b-D-xylopyranoside
• Formula: C36 H60 O10
• Calculated formula: C36 H60 O10
• SMILES: O[C@@H]1[C@@H](O)CO[C@@H]([C@H]1O)O[C@@H]1CC[C@@]23[C@@H](C1(C)C)CC[C@H]1[C@]3(C2)CC[C@@]2([C@]1(C)[C@H](O)[C@]13[C@H]2[C@@H](C)C[C@H](O1)[C@@H](O3)C(O)(C)C)C.OC
• Title of publication: Cimigenol-3-<i>O</i>-β-<small>D</small>-xylopranoside methanol solvate
• Authors of publication: Yunshuang Fan; Wei Jia; Yoshihisa Takaishi; Hong-Quan Duan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o4884 - o4886
• a: 14.5 ± 0.003 Å
• b: 6.9301 ± 0.0014 Å
• c: 17.267 ± 0.004 Å
• α: 90°
• β: 93.352 ± 0.004°
• γ: 90°
• Cell volume: 1732.1 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1178
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1447
• Weighted residual factors for all reflections included in the refinement: 0.1827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes