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Information card for entry 4030295
Preview
Coordinates | 4030295.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C31 H44 O4 |
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Calculated formula | C31 H44 O4 |
SMILES | O=C1C=C[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@]1(CC[C@@]1([C@H]2C[C@@](CC1)(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 | 11.9733 ± 0.0004 Å |
b | 7.2755 ± 0.0002 Å |
c | 31.2394 ± 0.001 Å |
α | 90° |
β | 98.701 ± 0.001° |
γ | 90° |
Cell volume | 2690 ± 0.14 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 3 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0341 |
Residual factor for significantly intense reflections | 0.0319 |
Weighted residual factors for significantly intense reflections | 0.0854 |
Weighted residual factors for all reflections included in the refinement | 0.0873 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
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/4030295.html
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