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Information card for entry 4035118
Preview
Coordinates | 4035118.cif |
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Original paper (by DOI) | HTML |
Formula | C46 H30 F6 N4 |
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Calculated formula | C46 H30 F6 N4 |
SMILES | FC(F)(F)c1ccc(c2nc(c3c(n2)cccc3)C(=C(c2nc(nc3c2cccc3)c2ccc(cc2)C(F)(F)F)\c2ccc(cc2)C)\c2ccc(cc2)C)cc1 |
Title of publication | Facile Synthesis of π-Conjugated Quinazoline-Substituted Ethenes from 2-Ethynylanilines and Benzonitriles under Transition-Metal-Free Conditions. |
Authors of publication | Wang, Xu; Li, Jiawei; Huang, Yubing; Zhu, Jiayi; Hu, Rongrong; Wu, Wanqing; Jiang, Huanfeng |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2018 |
Journal volume | 83 |
Journal issue | 17 |
Pages of publication | 10453 - 10464 |
a | 13.8214 ± 0.0002 Å |
b | 16.8165 ± 0.0002 Å |
c | 16.3527 ± 0.0003 Å |
α | 90° |
β | 109.358 ± 0.002° |
γ | 90° |
Cell volume | 3585.94 ± 0.1 Å3 |
Cell temperature | 100 ± 0.1 K |
Ambient diffraction temperature | 100 ± 0.1 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 | 0.0464 |
Residual factor for significantly intense reflections | 0.042 |
Weighted residual factors for significantly intense reflections | 0.1086 |
Weighted residual factors for all reflections included in the refinement | 0.1129 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
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226604 (current) | 2019-11-11 | cif/ Adding structures of 4035118 via cif-deposit CGI script. |
4035118.cif |
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Users of the data should acknowledge the original authors of the
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