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Information card for entry 4037240
Preview
Coordinates | 4037240.cif |
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Original paper (by DOI) | HTML |
Formula | C21 H18 N2 O2 |
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Calculated formula | C21 H18 N2 O2 |
SMILES | O=C1C(C2=CCCC2)=NNC1(c1ccccc1)C(=O)c1ccccc1 |
Title of publication | Catalyst-Free Rearrangement of Allenyl Aryldiazoacetates into 1,5-Dihydro-4H-pyrazol-4-ones. |
Authors of publication | Marichev, Kostiantyn O.; Qiu, Huang; Offield, Austin C.; Arman, Hadi; Doyle, Michael P. |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2016 |
Journal volume | 81 |
Journal issue | 19 |
Pages of publication | 9235 - 9246 |
a | 17.92 ± 0.007 Å |
b | 6.022 ± 0.002 Å |
c | 15.745 ± 0.006 Å |
α | 90° |
β | 99.297 ± 0.006° |
γ | 90° |
Cell volume | 1676.8 ± 1.1 Å3 |
Cell temperature | 98 K |
Ambient diffraction temperature | 98 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 | 0.1161 |
Residual factor for significantly intense reflections | 0.0785 |
Weighted residual factors for significantly intense reflections | 0.1501 |
Weighted residual factors for all reflections included in the refinement | 0.1761 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4037240.html
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