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Information card for entry 4030296
Preview
Coordinates | 4030296.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C31 H46 O3 |
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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 Å3 |
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 |
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The link is: https://www.crystallography.net/4030296.html
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