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Information card for entry 4032791
Preview
Coordinates | 4032791.cif |
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Original paper (by DOI) | HTML |
Formula | C9 H6 N4 O4 |
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Calculated formula | C9 H6 N4 O4 |
SMILES | c1(ccn(c2ccc(cc2)N(=O)=O)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 | 17.164 ± 0.0007 Å |
b | 4.9032 ± 0.0002 Å |
c | 11.0678 ± 0.0004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 931.45 ± 0.06 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 29 |
Hermann-Mauguin space group symbol | P c a 21 |
Hall space group symbol | P 2c -2ac |
Residual factor for all reflections | 0.0346 |
Residual factor for significantly intense reflections | 0.0335 |
Weighted residual factors for significantly intense reflections | 0.0868 |
Weighted residual factors for all reflections included in the refinement | 0.0879 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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