Information card for entry 4030294

Structure parameters

• Formula: C32 H48 O3
• Calculated formula: C32 H48 O3
• SMILES: O(C(=O)[C@]1(CC[C@]2([C@@H](C1)C1=C[C@H]([C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC=CC1(C)C)C=O)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: 7.0603 ± 0.0009 Å
• b: 16.009 ± 0.002 Å
• c: 23.988 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2711.3 ± 0.6 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: 0.1009
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No