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Information card for entry 4028825
Preview
Coordinates | 4028825.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C24 H19 N O |
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Calculated formula | C24 H19 N O |
SMILES | O=C(C#Cc1ccccc1)/C=C(\NCc1ccccc1)c1ccccc1 |
Title of publication | Brønsted Acid Catalyzed and NIS-Promoted Cyclization of Diynones: Selective Synthesis of 4-Pyrone, 4-Pyridone, and 3-Pyrrolone Derivatives |
Authors of publication | Yi-Feng Qiu; Fang Yang; Zi-Hang Qiu; Mei-Jin Zhong; Li-Jing Wang; Yu-Ying Ye; Bo Song; Yong-Min Liang |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 12018 - 12028 |
a | 19.701 ± 0.003 Å |
b | 10.1591 ± 0.0012 Å |
c | 29.095 ± 0.005 Å |
α | 90° |
β | 102.041 ± 0.014° |
γ | 90° |
Cell volume | 5695.1 ± 1.5 Å3 |
Cell temperature | 292.53 ± 0.1 K |
Ambient diffraction temperature | 292.53 ± 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 | 0.2162 |
Residual factor for significantly intense reflections | 0.0604 |
Weighted residual factors for significantly intense reflections | 0.1548 |
Weighted residual factors for all reflections included in the refinement | 0.257 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.926 |
Diffraction radiation wavelength | 0.7107 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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