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Information card for entry 4030293
Preview
Coordinates | 4030293.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C31 H44 O5 |
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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 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 | 0.0513 |
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 |
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The link is: https://www.crystallography.net/4030293.html
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