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Information card for entry 7156053
Preview
Coordinates | 7156053.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C28 H26 N2 O4 |
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Calculated formula | C28 H26 N2 O4 |
SMILES | O1N=C(c2ccccc2)[C@]2(ON=C(C2)c2ccccc2)[C@]1(Cc1ccc(cc1)C)C(=O)OCC.O1N=C(c2ccccc2)[C@@]2(ON=C(C2)c2ccccc2)[C@@]1(Cc1ccc(cc1)C)C(=O)OCC |
Title of publication | Direct access to spirobiisoxazoline via the double 1,3-dipolar cycloaddition of nitrile oxide with allenoate. |
Authors of publication | Shang, Xinye; Liu, Kun; Zhang, Zhongyin; Xu, Xianhong; Li, Pengfei; Li, Wenjun |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2018 |
Journal volume | 16 |
Journal issue | 6 |
Pages of publication | 895 - 898 |
a | 11.2591 ± 0.0007 Å |
b | 10.2596 ± 0.0005 Å |
c | 19.9617 ± 0.0011 Å |
α | 90° |
β | 91.988 ± 0.002° |
γ | 90° |
Cell volume | 2304.5 ± 0.2 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 | 0.086 |
Residual factor for significantly intense reflections | 0.0488 |
Weighted residual factors for significantly intense reflections | 0.0981 |
Weighted residual factors for all reflections included in the refinement | 0.1116 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
Diffraction radiation probe | x-ray |
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/7156053.html
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