Information card for entry 4030296

Structure parameters

• Formula: C31 H46 O3
• Calculated formula: C31 H46 O3
• SMILES: O(C(=O)[C@]1(CC[C@]2([C@@H](C1)C1=CC(=O)[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC=CC1(C)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: 7.1561 ± 0.0004 Å
• b: 15.9743 ± 0.0008 Å
• c: 22.9204 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2620.1 ± 0.2 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: 0.0376
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No