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Information card for entry 1555206
Preview
Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 1555206.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C26 H24 N4 O4 |
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Calculated formula | C26 H24 N4 O4 |
SMILES | O=C(OCC)C1([C@@H]2N(/N=C/c3c2cccc3)C([C@H](c2ccccc2)C1)(C#N)C#N)C(=O)OCC.O=C(OCC)C1([C@H]2N(/N=C/c3c2cccc3)C([C@@H](c2ccccc2)C1)(C#N)C#N)C(=O)OCC |
Title of publication | Sc(OTf)3-Catalyzed [3 + 3] Cycloaddition of Cyclopropane 1,1-Diesters with Phthalazinium Dicyanomethanides. |
Authors of publication | Liu, Honglei; Yuan, Chunhao; Wu, Yang; Xiao, Yumei; Guo, Hongchao |
Journal of publication | Organic letters |
Year of publication | 2015 |
Journal volume | 17 |
Journal issue | 17 |
Pages of publication | 4220 - 4223 |
a | 9.0718 ± 0.0018 Å |
b | 20.806 ± 0.004 Å |
c | 12.975 ± 0.003 Å |
α | 90° |
β | 107.07 ± 0.03° |
γ | 90° |
Cell volume | 2341.1 ± 0.9 Å3 |
Cell temperature | 173.15 K |
Ambient diffraction temperature | 173.15 K |
Number of distinct elements | 4 |
Space group number | 9 |
Hermann-Mauguin space group symbol | C 1 c 1 |
Hall space group symbol | C -2yc |
Residual factor for all reflections | 0.0391 |
Residual factor for significantly intense reflections | 0.0363 |
Weighted residual factors for significantly intense reflections | 0.0758 |
Weighted residual factors for all reflections included in the refinement | 0.0776 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.103 |
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/1555206.html
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Users of the data should acknowledge the original authors of the
structural data.