Information card for entry 2215695

Structure parameters

• Common name: 24-Norolean-12-en-28-oic acid, 2,19-dihydroxy-3-oxo-,(2α, 4α, 19α) monohydrate
• Chemical name: 2,19-Dihydroxy-3-oxo-(2α,4α,19α)-24-nor-olean-12-en-28-oic acid monohydrate
• Formula: C29 H46 O6
• Calculated formula: C29 H46 O6
• SMILES: O[C@@H]1C[C@]2([C@H]([C@@H](C1=O)C)CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2[C@H](O)C(CC1)(C)C)C(=O)O)C)C)C.O
• Title of publication: 2,19-Dihydroxy-3-oxo-(2α,4α,19α)-24-nor-olean-12-en-28-oic acid monohydrate
• Authors of publication: Watcharee Waratchareeyakul; Kittisak Seatyoa; Suchada Chantrapromma; Hoong-Kun Fun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o4062 - o4063
• a: 11.8983 ± 0.0003 Å
• b: 14.3772 ± 0.0003 Å
• c: 15.1835 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2597.35 ± 0.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0428
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes