Information card for entry 2205897

Structure parameters

• Common name: 3β-hydroxylupan-29-oic acid
• Chemical name: 2-(9-hydroxy-3a,5a,5b,8,8,11a-(hexamethylicosahydro-1H-cyclopenta[a]chrysen- 1-yl)propanoic acid
• Formula: C30 H50 O3
• Calculated formula: C30 H50 O3
• SMILES: O[C@@H]1CC[C@@]2([C@@H](C1(C)C)CC[C@]1([C@H]2CC[C@@H]2[C@@]1(CC[C@]1([C@H]2[C@H](CC1)[C@H](C)C(=O)O)C)C)C)C
• Title of publication: 2-(9-Hydroxy-3a,5a,5b,8,8,11a-hexamethylicosahydro-1<i>H</i>-cyclopenta[<i>a</i>]chrysen-1-yl)propanoic acid (3β-hydroxylupan-29-oic acid)
• Authors of publication: Pakakrong Thongdeeying; Suchada Chantrapromma; Hoong-Kun Fun; Shazia Anjum; Shamsher Ali; Chanita Ponglimanont
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1861 - o1863
• a: 8.1669 ± 0.0008 Å
• b: 24.11 ± 0.002 Å
• c: 14.4666 ± 0.0014 Å
• α: 90°
• β: 104.057 ± 0.002°
• γ: 90°
• Cell volume: 2763.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0936
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes