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Information card for entry 7116049
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Coordinates | 7116049.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C27 H24 Br N O3 |
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Calculated formula | C27 H24 Br N O3 |
SMILES | Brc1c([C@@H]2c3[nH]c4ccccc4c3OC(=O)C[C@@H]2CCOCc2ccccc2)cccc1 |
Title of publication | Stereoselective synthesis of epsilon-lactones or spiro-heterocycles through NHC-catalyzed annulation: divergent reactivity by catalyst control |
Authors of publication | Min Wang; Zi-Qiang Rong; Yu Zhao |
Journal of publication | Chem.Commun. |
Year of publication | 2014 |
Journal volume | 50 |
Pages of publication | 15309 |
a | 10.518 ± 0.004 Å |
b | 10.893 ± 0.004 Å |
c | 19.602 ± 0.007 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2245.9 ± 1.4 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0429 |
Residual factor for significantly intense reflections | 0.0368 |
Weighted residual factors for significantly intense reflections | 0.0867 |
Weighted residual factors for all reflections included in the refinement | 0.0892 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7116049.html
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structural data.