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Information card for entry 4025748
Preview
Coordinates | 4025748.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C12 H14 Br N O |
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Calculated formula | C12 H14 Br N O |
SMILES | BrC1=CCCC[C@H]1[C@@]1(CCCC1=O)C#N |
Title of publication | Enantioselective Synthesis of Cyclic, Quaternary Oxonitriles |
Authors of publication | Yakup Güneş; M. Fatih Polat; Ertan Sahin; Fraser F. Fleming; Ramazan Altundas |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2010 |
Journal volume | 75 |
Pages of publication | 7092 - 7098 |
a | 8.3725 ± 0.0003 Å |
b | 13.1128 ± 0.0003 Å |
c | 11.2624 ± 0.0003 Å |
α | 90 ± 0° |
β | 90.6624 ± 0.002° |
γ | 90 ± 0° |
Cell volume | 1236.38 ± 0.06 Å3 |
Cell temperature | 293.15 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 | 0.1514 |
Residual factor for significantly intense reflections | 0.0636 |
Weighted residual factors for significantly intense reflections | 0.1144 |
Weighted residual factors for all reflections included in the refinement | 0.1448 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
Diffraction radiation probe | x-ray |
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/4025748.html
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