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Information card for entry 4027470
Preview
Coordinates | 4027470.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C28 H34 N2 O3 S2 |
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Calculated formula | C28 H34 N2 O3 S2 |
SMILES | S(=O)(NC12CC3C4C(C1)C1C(C2)C3CC(C1)C4)(=NS(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)C |
Title of publication | Intermolecular C-H Amination of Complex Molecules: Insights into the Factors Governing the Selectivity |
Authors of publication | Camille Lescot; Benjamin Darses; Florence Collet; Pascal Retailleau; Philippe Dauban |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2012 |
Journal volume | 77 |
Pages of publication | 7232 - 7240 |
a | 10.505 ± 0.002 Å |
b | 24.665 ± 0.004 Å |
c | 11.273 ± 0.002 Å |
α | 90° |
β | 116.31 ± 0.01° |
γ | 90° |
Cell volume | 2618.3 ± 0.8 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0551 |
Residual factor for significantly intense reflections | 0.0414 |
Weighted residual factors for significantly intense reflections | 0.0923 |
Weighted residual factors for all reflections included in the refinement | 0.1008 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
Diffraction radiation wavelength | 0.71069 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/4027470.html
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Users of the data should acknowledge the original authors of the
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