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Information card for entry 4032793
Preview
Coordinates | 4032793.cif |
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Original paper (by DOI) | HTML |
Formula | C10 H6 N4 O2 |
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Calculated formula | C10 H6 N4 O2 |
Title of publication | Regioselective Synthesis, NMR, and Crystallographic Analysis of N1-Substituted Pyrazoles. |
Authors of publication | Huang, Adrian; Wo, Kellie; Lee, So Yeun Christine; Kneitschel, Nika; Chang, Jennifer; Zhu, Kathleen; Mello, Tatsiana; Bancroft, Laura; Norman, Natalie J.; Zheng, Shao-Liang |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2017 |
Journal volume | 82 |
Journal issue | 17 |
Pages of publication | 8864 - 8872 |
a | 3.7941 ± 0.0002 Å |
b | 13.5676 ± 0.001 Å |
c | 18.5776 ± 0.0013 Å |
α | 90° |
β | 90.69 ± 0.004° |
γ | 90° |
Cell volume | 956.25 ± 0.11 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 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 | 0.0417 |
Residual factor for significantly intense reflections | 0.0352 |
Weighted residual factors for significantly intense reflections | 0.0907 |
Weighted residual factors for all reflections included in the refinement | 0.094 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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The link is: https://www.crystallography.net/4032793.html
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