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Information card for entry 1556247
Preview
Coordinates | 1556247.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | (Z)-2-tert-butyl-4-((4-nitrophenyl)(phenyl)methylene) -4H-benzo[d][1,3]oxazine |
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Formula | C25 H22 N2 O3 |
Calculated formula | C25 H22 N2 O3 |
SMILES | O=N(=O)c1ccc(/C(=C2\OC(=Nc3c2cccc3)C(C)(C)C)c2ccccc2)cc1 |
Title of publication | Copper-catalyzed oxidative ring closure and carboarylation of 2-ethynylanilides. |
Authors of publication | Sinai, Ádám; Mészáros, Ádám; Gáti, Tamás; Kudar, Veronika; Palló, Anna; Novák, Zoltán |
Journal of publication | Organic letters |
Year of publication | 2013 |
Journal volume | 15 |
Journal issue | 22 |
Pages of publication | 5654 - 5657 |
a | 5.9898 ± 0.0001 Å |
b | 19.4167 ± 0.0005 Å |
c | 18.1253 ± 0.0004 Å |
α | 90° |
β | 98.273 ± 0.001° |
γ | 90° |
Cell volume | 2086.07 ± 0.08 Å3 |
Cell temperature | 93 ± 2 K |
Ambient diffraction temperature | 93 ± 2 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 | 0.1272 |
Residual factor for significantly intense reflections | 0.0713 |
Weighted residual factors for significantly intense reflections | 0.1392 |
Weighted residual factors for all reflections included in the refinement | 0.159 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
Diffraction radiation wavelength | 1.54187 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/1556247.html
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