Information card for entry 2240181

Structure parameters

• Common name: Betulinic acid methanol monosolvate
• Chemical name: 3β-Hydroxylup-20(29)-en-28-oic acid methanol monosolvate
• Formula: C31 H52 O4
• Calculated formula: C31 H52 O4
• SMILES: C1C[C@@H](C([C@@H]2CC[C@@]3([C@@H]([C@@]12C)CC[C@H]1[C@]3(CC[C@@]2([C@@H]1[C@H](C(=C)C)CC2)C(=O)O)C)C)(C)C)O.CO
• Title of publication: Crystal structure of betulinic acid methanol monosolvate
• Authors of publication: Tang, Wei; Chen, Neng-Hua; Li, Guo-Qiang; Wang, Guo-Cai; Li, Yao-Lan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 12
• Pages of publication: o1242 - o1243
• a: 7.0988 ± 0.0002 Å
• b: 12.3864 ± 0.0003 Å
• c: 33.2745 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2925.78 ± 0.13 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• 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: 0.0518
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CUKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes