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Information card for entry 4029163
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Coordinates | 4029163.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C17 H16 N2 |
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Calculated formula | C17 H16 N2 |
SMILES | Cn1c(cc(c2ccc(C)cc2)n1)c1ccccc1 |
Title of publication | Preparation of 3,5-disubstituted pyrazoles and isoxazoles from terminal alkynes, aldehydes, hydrazines, and hydroxylamine. |
Authors of publication | Harigae, Ryo; Moriyama, Katsuhiko; Togo, Hideo |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2014 |
Journal volume | 79 |
Journal issue | 5 |
Pages of publication | 2049 - 2058 |
a | 9.94 ± 0.0006 Å |
b | 17.2417 ± 0.0011 Å |
c | 8.54 ± 0.0005 Å |
α | 90° |
β | 114.337 ± 0.001° |
γ | 90° |
Cell volume | 1333.55 ± 0.14 Å3 |
Cell temperature | 173 K |
Ambient diffraction temperature | 173 K |
Number of distinct elements | 3 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0564 |
Residual factor for significantly intense reflections | 0.0429 |
Weighted residual factors for significantly intense reflections | 0.1056 |
Weighted residual factors for all reflections included in the refinement | 0.1147 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
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/4029163.html
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