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Information card for entry 4029854
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Coordinates | 4029854.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | Compound 7 |
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Formula | C15 H11 N3 O2 |
Calculated formula | C15 H11 N3 O2 |
SMILES | C1(=O)N2[C@@H]3[C@@H](c4cccc5cccc3c45)N2C(=O)N1C |
Title of publication | Unexpected σ Bond Rupture during the Reaction of N-Methyl-1,2,4-triazoline-3,5-dione with Acenaphthylene and Indene. |
Authors of publication | Breton, Gary W.; Hughes, Joshua S.; Pitchko, Timothy J.; Martin, Kenneth L.; Hardcastle, Kenneth |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2014 |
Journal volume | 79 |
Journal issue | 17 |
Pages of publication | 8212 - 8220 |
a | 8.9582 ± 0.0004 Å |
b | 9.2839 ± 0.0003 Å |
c | 14.5505 ± 0.0006 Å |
α | 90° |
β | 92.973 ± 0.003° |
γ | 90° |
Cell volume | 1208.49 ± 0.08 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0399 |
Residual factor for significantly intense reflections | 0.0353 |
Weighted residual factors for significantly intense reflections | 0.0923 |
Weighted residual factors for all reflections included in the refinement | 0.096 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4029854.html
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