Information card for entry 2009949

Structure parameters

• Formula: C30 H48 O2
• Calculated formula: C30 H48 O2
• SMILES: OC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC=C1[C@@]2(C)CC[C@@]2([C@H]1[C@@H](C)[C@H](C)CC2)C)C)C(=C)C
• Title of publication: Roburic acid, a triterpene 3,4-seco acid
• Authors of publication: Jong, T.-T.; Chen, C.-T.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 8
• Pages of publication: 1326 - 1328
• a: 7.554 ± 0.002 Å
• b: 13.523 ± 0.002 Å
• c: 25.524 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2607.3 ± 0.9 ų
• Cell temperature: 293 K
• Number of distinct elements: 3
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.0596
• Goodness-of-fit parameter for significantly intense reflections: 1.4
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No