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Information card for entry 4037241
Preview
Coordinates | 4037241.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H18 N2 O |
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Calculated formula | C20 H18 N2 O |
SMILES | Oc1c(n[nH]c1C1=CCCC1)c1ccc(c2ccccc2)cc1 |
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 | 6.727 ± 0.009 Å |
b | 23.55 ± 0.03 Å |
c | 9.86 ± 0.013 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1562 ± 4 Å3 |
Cell temperature | 98 K |
Ambient diffraction temperature | 98 K |
Number of distinct elements | 4 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P n a 21 |
Hall space group symbol | P 2c -2n |
Residual factor for all reflections | 0.1259 |
Residual factor for significantly intense reflections | 0.09 |
Weighted residual factors for significantly intense reflections | 0.1652 |
Weighted residual factors for all reflections included in the refinement | 0.1984 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
Diffraction radiation wavelength | 0.71075 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4037241.html
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