Information card for entry 4030293

Structure parameters

• Formula: C31 H44 O5
• Calculated formula: C31 H44 O5
• SMILES: O1O[C@@]23[C@]4([C@@H]1C=CC([C@@H]4CC[C@@]2(C)[C@]1(C(=CC3=O)[C@H]2[C@](CC1)(C)CC[C@](C2)(C)C(=O)OC)C)(C)C)C
• Title of publication: Formation of an Endoperoxide upon Chromium-Catalyzed Allylic Oxidation of a Triterpene by Oxygen.
• Authors of publication: Chung, Abbie; Miner, Matthew R.; Richert, Kathleen J.; Rieder, Curtis J.; Woerpel, K. A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 80
• Journal issue: 1
• Pages of publication: 266
• a: 7.4322 ± 0.0004 Å
• b: 22.4492 ± 0.0014 Å
• c: 32.2193 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5375.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0513
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No