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Information card for entry 4106135
Preview
Coordinates | 4106135.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C27 H25 N O3 S |
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Calculated formula | C27 H25 N O3 S |
SMILES | S(=O)(=O)(N1C[C@@H]2[C@@H](/C=C/c3ccccc3)[C@@]2(C1)C(=O)c1ccccc1)c1ccc(C)cc1.S(=O)(=O)(N1C[C@H]2[C@H](/C=C/c3ccccc3)[C@]2(C1)C(=O)c1ccccc1)c1ccc(C)cc1 |
Title of publication | An Atom-Economic Synthesis of Bicyclo[3.1.0]hexanes by Rhodium N-Heterocyclic Carbene-Catalyzed Diastereoselective Tandem Hetero-[5 + 2] Cycloaddition/Claisen Rearrangement Reaction of Vinylic Oxiranes with Alkynes |
Authors of publication | Jian-Jun Feng; Junliang Zhang |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2011 |
Journal volume | 133 |
Pages of publication | 7304 - 7307 |
a | 12.7395 ± 0.0004 Å |
b | 5.5981 ± 0.0002 Å |
c | 32.0262 ± 0.0011 Å |
α | 90° |
β | 96.383 ± 0.001° |
γ | 90° |
Cell volume | 2269.85 ± 0.13 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0606 |
Residual factor for significantly intense reflections | 0.0416 |
Weighted residual factors for significantly intense reflections | 0.0984 |
Weighted residual factors for all reflections included in the refinement | 0.1097 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
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/4106135.html
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