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Information card for entry 4027431
Preview
Coordinates | 4027431.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C16 H23 N O3 |
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Calculated formula | C16 H23 N O3 |
SMILES | O(C(=O)C)[C@@H]1[C@@H](O)[C@@H](N(Cc2ccccc2)C)CCC1.O(C(=O)C)[C@H]1[C@H](O)[C@H](N(Cc2ccccc2)C)CCC1 |
Title of publication | Ammonium-Directed Olefinic Epoxidation: Kinetic and Mechanistic Insights |
Authors of publication | Méabh B. Brennan; Timothy D. W. Claridge; Richard G. Compton; Stephen G. Davies; Ai M. Fletcher; Martin C. Henstridge; David S. Hewings; Wataru Kurosawa; James A. Lee; Paul M. Roberts; Anne K. Schoonen; James E. Thomson |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2012 |
Journal volume | 77 |
Pages of publication | 7241 - 7261 |
a | 14.8991 ± 0.0004 Å |
b | 5.5973 ± 0.0002 Å |
c | 18.9178 ± 0.0006 Å |
α | 90° |
β | 108.126 ± 0.0016° |
γ | 90° |
Cell volume | 1499.35 ± 0.08 Å3 |
Cell temperature | 150 K |
Ambient diffraction temperature | 150 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0901 |
Residual factor for significantly intense reflections | 0.0479 |
Weighted residual factors for all reflections | 0.0858 |
Weighted residual factors for significantly intense reflections | 0.0465 |
Weighted residual factors for all reflections included in the refinement | 0.043 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.1383 |
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/4027431.html
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