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Information card for entry 4032785
Preview
Coordinates | 4032785.cif |
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Original paper (by DOI) | HTML |
Formula | C11 H9 N3 O3 |
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Calculated formula | C11 H9 N3 O3 |
SMILES | c1(ccn(CC(=O)c2ccccc2)n1)N(=O)=O |
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 | 9.1992 ± 0.0008 Å |
b | 4.6213 ± 0.0003 Å |
c | 25.2188 ± 0.0018 Å |
α | 90° |
β | 93.384 ± 0.004° |
γ | 90° |
Cell volume | 1070.24 ± 0.14 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/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0694 |
Residual factor for significantly intense reflections | 0.0646 |
Weighted residual factors for significantly intense reflections | 0.1787 |
Weighted residual factors for all reflections included in the refinement | 0.1831 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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