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Information card for entry 4028595
Preview
Coordinates | 4028595.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C21 H16 Cl3 N5 O3 |
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Calculated formula | C21 H16 Cl3 N5 O3 |
SMILES | C(=O)(c1cccnc1c1c(cccn1)C1=NN(C(=O)O1)c1ccccc1)NC.C(Cl)(Cl)Cl |
Title of publication | One-Pot Formation of 1,3,4-Oxadiazol-2(3H)-ones and Dibenzo[c,e]azepines by Concomitant Cathodic Reduction of Diazonium Salts and Phenanthrenequinones |
Authors of publication | Belen Batanero; Fructuoso Barba; Avelino Martin |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 9477 - 9481 |
a | 10.3682 ± 0.0013 Å |
b | 20.31 ± 0.005 Å |
c | 10.8183 ± 0.0013 Å |
α | 90° |
β | 103.339 ± 0.018° |
γ | 90° |
Cell volume | 2216.6 ± 0.7 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 ± 2 K |
Number of distinct elements | 5 |
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 | 0.179 |
Residual factor for significantly intense reflections | 0.085 |
Weighted residual factors for significantly intense reflections | 0.2324 |
Weighted residual factors for all reflections included in the refinement | 0.2856 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.266 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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